Molecule SMILES: CC([NH3+])C1CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.75402, 1.16713, 0.91068
Dipole moment mu (Debye): 6.5574
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1313.1832
Zero-point vibrational energy (Hartree): 0.171153
Internal energy at 0 K (Hartree): -440.310973
Internal energy at 298.15 K (Hartree): -440.301749
Enthalpy at 298.15 K (Hartree): -440.300804
Free energy at 298.15 K (Hartree): -440.345248
Heat capacity at 298.15 K (cal/mol K): 34.768
Atomization energy at 0 K (kcal/mol): -1891.5123013711
Atomization energy at 298.15 K (kcal/mol): -1903.4989782891
Atomization enthalpy at 298.15 K (kcal/mol): -1914.7602548031
Atomization free energy at 298.15 K (kcal/mol): -1756.5156626921