Molecule SMILES: CC1CC(=O)C(O)C1O
Rotational constants A, B, C (GHz): 2.57349, 1.45712, 1.10581
Dipole moment mu (Debye): 2.055
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1137.3868
Zero-point vibrational energy (Hartree): 0.158682
Internal energy at 0 K (Hartree): -460.197835
Internal energy at 298.15 K (Hartree): -460.189004
Enthalpy at 298.15 K (Hartree): -460.18806
Free energy at 298.15 K (Hartree): -460.231093
Heat capacity at 298.15 K (cal/mol K): 33.877
Atomization energy at 0 K (kcal/mol): -1832.7881266241
Atomization energy at 298.15 K (kcal/mol): -1844.132861835
Atomization enthalpy at 298.15 K (kcal/mol): -1854.8017698531
Atomization free energy at 298.15 K (kcal/mol): -1703.890875425