Molecule SMILES: [NH3+]C(CC1CC1)C([O-])=O
Rotational constants A, B, C (GHz): 3.64902, 0.84464, 0.71882
Dipole moment mu (Debye): 5.0737
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1559.6746
Zero-point vibrational energy (Hartree): 0.171161
Internal energy at 0 K (Hartree): -440.30673
Internal energy at 298.15 K (Hartree): -440.297265
Enthalpy at 298.15 K (Hartree): -440.296321
Free energy at 298.15 K (Hartree): -440.342002
Heat capacity at 298.15 K (cal/mol K): 34.8
Atomization energy at 0 K (kcal/mol): -1888.8497806841
Atomization energy at 298.15 K (kcal/mol): -1900.6852279331
Atomization enthalpy at 298.15 K (kcal/mol): -1911.947131956
Atomization free energy at 298.15 K (kcal/mol): -1754.4787684781