Molecule SMILES: OC1C2CC(O)C12O
Rotational constants A, B, C (GHz): 2.40208, 2.22667, 1.87695
Dipole moment mu (Debye): 2.5801
Isotropic polarizability alpha (Bohr^3): 59.94
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 813.8898
Zero-point vibrational energy (Hartree): 0.12982
Internal energy at 0 K (Hartree): -420.833755
Internal energy at 298.15 K (Hartree): -420.826082
Enthalpy at 298.15 K (Hartree): -420.825138
Free energy at 298.15 K (Hartree): -420.865107
Heat capacity at 298.15 K (cal/mol K): 29.832
Atomization energy at 0 K (kcal/mol): -1508.5153207661
Atomization energy at 298.15 K (kcal/mol): -1517.9204256581
Atomization enthalpy at 298.15 K (kcal/mol): -1526.81097317
Atomization free energy at 298.15 K (kcal/mol): -1400.92011759