Molecule SMILES: COC(C)C1(CO)CO1
Rotational constants A, B, C (GHz): 2.63611, 1.03762, 0.98183
Dipole moment mu (Debye): 2.5418
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1356.0267
Zero-point vibrational energy (Hartree): 0.179668
Internal energy at 0 K (Hartree): -461.326376
Internal energy at 298.15 K (Hartree): -461.315993
Enthalpy at 298.15 K (Hartree): -461.315049
Free energy at 298.15 K (Hartree): -461.362103
Heat capacity at 298.15 K (cal/mol K): 37.44
Atomization energy at 0 K (kcal/mol): -1913.1061410791
Atomization energy at 298.15 K (kcal/mol): -1925.25408781
Atomization enthalpy at 298.15 K (kcal/mol): -1937.108987838
Atomization free energy at 298.15 K (kcal/mol): -1772.387247829