Molecule SMILES: CC1([NH3+])CCC1C([O-])=O
Rotational constants A, B, C (GHz): 2.32071, 1.45301, 1.14758
Dipole moment mu (Debye): 5.4722
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1146.8602
Zero-point vibrational energy (Hartree): 0.171115
Internal energy at 0 K (Hartree): -440.314476
Internal energy at 298.15 K (Hartree): -440.305351
Enthalpy at 298.15 K (Hartree): -440.304407
Free energy at 298.15 K (Hartree): -440.348051
Heat capacity at 298.15 K (cal/mol K): 35.118
Atomization energy at 0 K (kcal/mol): -1893.7104653981
Atomization energy at 298.15 K (kcal/mol): -1905.7592657071
Atomization enthalpy at 298.15 K (kcal/mol): -1917.0211697301
Atomization free energy at 298.15 K (kcal/mol): -1758.2745704191