Molecule SMILES: CC1C2CC1(O)C2CO
Rotational constants A, B, C (GHz): 2.5793, 1.2374, 1.15714
Dipole moment mu (Debye): 3.1438
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1207.1685
Zero-point vibrational energy (Hartree): 0.182072
Internal energy at 0 K (Hartree): -424.169903
Internal energy at 298.15 K (Hartree): -424.160667
Enthalpy at 298.15 K (Hartree): -424.159722
Free energy at 298.15 K (Hartree): -424.203601
Heat capacity at 298.15 K (cal/mol K): 35.649
Atomization energy at 0 K (kcal/mol): -1951.593778085
Atomization energy at 298.15 K (kcal/mol): -1964.4621051481
Atomization enthalpy at 298.15 K (kcal/mol): -1976.316377667
Atomization free energy at 298.15 K (kcal/mol): -1809.8576927461