Molecule SMILES: [NH3+]CC1CC1CC([O-])=O
Rotational constants A, B, C (GHz): 2.61488, 1.21412, 0.99651
Dipole moment mu (Debye): 6.7048
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1246.0875
Zero-point vibrational energy (Hartree): 0.172693
Internal energy at 0 K (Hartree): -440.302592
Internal energy at 298.15 K (Hartree): -440.29371
Enthalpy at 298.15 K (Hartree): -440.292766
Free energy at 298.15 K (Hartree): -440.336243
Heat capacity at 298.15 K (cal/mol K): 33.713
Atomization energy at 0 K (kcal/mol): -1886.2531484421
Atomization energy at 298.15 K (kcal/mol): -1898.4544334381
Atomization enthalpy at 298.15 K (kcal/mol): -1909.716337461
Atomization free energy at 298.15 K (kcal/mol): -1750.8649441471