Molecule SMILES: [NH3+]C1CCC1CC([O-])=O
Rotational constants A, B, C (GHz): 2.97303, 1.02929, 0.89227
Dipole moment mu (Debye): 16.6082
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.156
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1266
Electronic spatial extent r2 (Bohr^2): 1345.6938
Zero-point vibrational energy (Hartree): 0.170887
Internal energy at 0 K (Hartree): -440.220527
Internal energy at 298.15 K (Hartree): -440.211194
Enthalpy at 298.15 K (Hartree): -440.210249
Free energy at 298.15 K (Hartree): -440.255922
Heat capacity at 298.15 K (cal/mol K): 34.048
Atomization energy at 0 K (kcal/mol): -1834.7566223571
Atomization energy at 298.15 K (kcal/mol): -1846.6749007941
Atomization enthalpy at 298.15 K (kcal/mol): -1857.936177308
Atomization free energy at 298.15 K (kcal/mol): -1700.4627937581