Molecule SMILES: [NH3+]CC1CC(C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.62814, 0.93451, 0.85551
Dipole moment mu (Debye): 18.7103
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.1367
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.0909
Electronic spatial extent r2 (Bohr^2): 1392.1293
Zero-point vibrational energy (Hartree): 0.17197
Internal energy at 0 K (Hartree): -440.209902
Internal energy at 298.15 K (Hartree): -440.200592
Enthalpy at 298.15 K (Hartree): -440.199648
Free energy at 298.15 K (Hartree): -440.245407
Heat capacity at 298.15 K (cal/mol K): 33.735
Atomization energy at 0 K (kcal/mol): -1828.0893392321
Atomization energy at 298.15 K (kcal/mol): -1840.0220503761
Atomization enthalpy at 298.15 K (kcal/mol): -1851.2839543991
Atomization free energy at 298.15 K (kcal/mol): -1693.8645366231