Molecule SMILES: CC1CC(C1[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.79215, 1.18701, 0.90544
Dipole moment mu (Debye): 5.7847
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1303.0423
Zero-point vibrational energy (Hartree): 0.171639
Internal energy at 0 K (Hartree): -440.313038
Internal energy at 298.15 K (Hartree): -440.303832
Enthalpy at 298.15 K (Hartree): -440.302888
Free energy at 298.15 K (Hartree): -440.347043
Heat capacity at 298.15 K (cal/mol K): 34.697
Atomization energy at 0 K (kcal/mol): -1892.8081074561
Atomization energy at 298.15 K (kcal/mol): -1904.8060795361
Atomization enthalpy at 298.15 K (kcal/mol): -1916.067983559
Atomization free energy at 298.15 K (kcal/mol): -1757.642041347