Molecule SMILES: COC1CC(C=O)C1O
Rotational constants A, B, C (GHz): 2.37754, 1.17894, 1.07202
Dipole moment mu (Debye): 3.5149
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1243.5901
Zero-point vibrational energy (Hartree): 0.156489
Internal energy at 0 K (Hartree): -460.137079
Internal energy at 298.15 K (Hartree): -460.12733
Enthalpy at 298.15 K (Hartree): -460.126386
Free energy at 298.15 K (Hartree): -460.172305
Heat capacity at 298.15 K (cal/mol K): 34.566
Atomization energy at 0 K (kcal/mol): -1794.6631898201
Atomization energy at 298.15 K (kcal/mol): -1805.431871769
Atomization enthalpy at 298.15 K (kcal/mol): -1816.1007797871
Atomization free energy at 298.15 K (kcal/mol): -1667.000876333