Molecule SMILES: CC1CC(=O)C1(C)CO
Rotational constants A, B, C (GHz): 2.2467, 1.4152, 1.09765
Dipole moment mu (Debye): 3.3411
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1208.2218
Zero-point vibrational energy (Hartree): 0.180531
Internal energy at 0 K (Hartree): -424.240457
Internal energy at 298.15 K (Hartree): -424.230622
Enthalpy at 298.15 K (Hartree): -424.229678
Free energy at 298.15 K (Hartree): -424.274728
Heat capacity at 298.15 K (cal/mol K): 36.917
Atomization energy at 0 K (kcal/mol): -1995.8670480711
Atomization energy at 298.15 K (kcal/mol): -2008.359497243
Atomization enthalpy at 298.15 K (kcal/mol): -2020.214397271
Atomization free energy at 298.15 K (kcal/mol): -1854.490525389