Molecule SMILES: COCC1(CO1)C(C)O
Rotational constants A, B, C (GHz): 1.94515, 1.3295, 1.03252
Dipole moment mu (Debye): 2.6849
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1296.0014
Zero-point vibrational energy (Hartree): 0.179721
Internal energy at 0 K (Hartree): -461.32774
Internal energy at 298.15 K (Hartree): -461.317391
Enthalpy at 298.15 K (Hartree): -461.316446
Free energy at 298.15 K (Hartree): -461.363345
Heat capacity at 298.15 K (cal/mol K): 37.39
Atomization energy at 0 K (kcal/mol): -1913.9620633551
Atomization energy at 298.15 K (kcal/mol): -1926.131345392
Atomization enthalpy at 298.15 K (kcal/mol): -1937.985617911
Atomization free energy at 298.15 K (kcal/mol): -1773.1666140071