Molecule SMILES: CN1CC1(C)C(O)C=O
Rotational constants A, B, C (GHz): 2.72988, 1.1323, 1.01738
Dipole moment mu (Debye): 2.4343
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1271.6371
Zero-point vibrational energy (Hartree): 0.167653
Internal energy at 0 K (Hartree): -440.262698
Internal energy at 298.15 K (Hartree): -440.252679
Enthalpy at 298.15 K (Hartree): -440.251735
Free energy at 298.15 K (Hartree): -440.2976
Heat capacity at 298.15 K (cal/mol K): 36.585
Atomization energy at 0 K (kcal/mol): -1861.219304396
Atomization energy at 298.15 K (kcal/mol): -1872.7071116591
Atomization enthalpy at 298.15 K (kcal/mol): -1883.969015682
Atomization free energy at 298.15 K (kcal/mol): -1726.61611386