Molecule SMILES: COC1C(O)C(C)C1O
Rotational constants A, B, C (GHz): 1.97626, 1.60184, 1.14292
Dipole moment mu (Debye): 1.7146
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1176.3208
Zero-point vibrational energy (Hartree): 0.181043
Internal energy at 0 K (Hartree): -461.336475
Internal energy at 298.15 K (Hartree): -461.326503
Enthalpy at 298.15 K (Hartree): -461.325559
Free energy at 298.15 K (Hartree): -461.371086
Heat capacity at 298.15 K (cal/mol K): 37.057
Atomization energy at 0 K (kcal/mol): -1919.4433544701
Atomization energy at 298.15 K (kcal/mol): -1931.8492074
Atomization enthalpy at 298.15 K (kcal/mol): -1943.7041074281
Atomization free energy at 298.15 K (kcal/mol): -1778.024161176