Molecule SMILES: CC1CC(=O)C(C)CO1
Rotational constants A, B, C (GHz): 2.34845, 1.39743, 1.07134
Dipole moment mu (Debye): 1.8593
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1221.4869
Zero-point vibrational energy (Hartree): 0.182365
Internal energy at 0 K (Hartree): -424.264096
Internal energy at 298.15 K (Hartree): -424.254965
Enthalpy at 298.15 K (Hartree): -424.254021
Free energy at 298.15 K (Hartree): -424.297789
Heat capacity at 298.15 K (cal/mol K): 34.633
Atomization energy at 0 K (kcal/mol): -2010.7007333221
Atomization energy at 298.15 K (kcal/mol): -2023.6349488301
Atomization enthalpy at 298.15 K (kcal/mol): -2035.4898488581
Atomization free energy at 298.15 K (kcal/mol): -1868.9615104381