Molecule SMILES: CC1COC(CO)C1C
Rotational constants A, B, C (GHz): 3.14316, 1.07377, 0.89915
Dipole moment mu (Debye): 2.8212
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1381.2528
Zero-point vibrational energy (Hartree): 0.20582
Internal energy at 0 K (Hartree): -425.434551
Internal energy at 298.15 K (Hartree): -425.424625
Enthalpy at 298.15 K (Hartree): -425.423681
Free energy at 298.15 K (Hartree): -425.469326
Heat capacity at 298.15 K (cal/mol K): 37.12
Atomization energy at 0 K (kcal/mol): -2117.3201600031
Atomization energy at 298.15 K (kcal/mol): -2131.532611344
Atomization enthalpy at 298.15 K (kcal/mol): -2144.573503382
Atomization free energy at 298.15 K (kcal/mol): -1962.8889400851