Molecule SMILES: [NH3+]C(CC([O-])=O)C1CC1
Rotational constants A, B, C (GHz): 3.97732, 0.83132, 0.74338
Dipole moment mu (Debye): 6.4493
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1530.4397
Zero-point vibrational energy (Hartree): 0.17176
Internal energy at 0 K (Hartree): -440.308122
Internal energy at 298.15 K (Hartree): -440.299016
Enthalpy at 298.15 K (Hartree): -440.298072
Free energy at 298.15 K (Hartree): -440.342558
Heat capacity at 298.15 K (cal/mol K): 34.23
Atomization energy at 0 K (kcal/mol): -1889.7232732121
Atomization energy at 298.15 K (kcal/mol): -1901.7839961921
Atomization enthalpy at 298.15 K (kcal/mol): -1913.0459002151
Atomization free energy at 298.15 K (kcal/mol): -1754.8276634821