Molecule SMILES: [NH3+]CC(C1CC1)C([O-])=O
Rotational constants A, B, C (GHz): 2.21877, 1.29998, 0.88072
Dipole moment mu (Debye): 5.9843
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1332.084
Zero-point vibrational energy (Hartree): 0.171567
Internal energy at 0 K (Hartree): -440.306474
Internal energy at 298.15 K (Hartree): -440.297217
Enthalpy at 298.15 K (Hartree): -440.296273
Free energy at 298.15 K (Hartree): -440.34104
Heat capacity at 298.15 K (cal/mol K): 34.406
Atomization energy at 0 K (kcal/mol): -1888.6891383801
Atomization energy at 298.15 K (kcal/mol): -1900.6551075011
Atomization enthalpy at 298.15 K (kcal/mol): -1911.917011524
Atomization free energy at 298.15 K (kcal/mol): -1753.8751048201