Molecule SMILES: CC(CO)OC1CC1O
Rotational constants A, B, C (GHz): 2.86125, 0.97452, 0.89631
Dipole moment mu (Debye): 2.3689
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1405.7184
Zero-point vibrational energy (Hartree): 0.179968
Internal energy at 0 K (Hartree): -461.326157
Internal energy at 298.15 K (Hartree): -461.315994
Enthalpy at 298.15 K (Hartree): -461.31505
Free energy at 298.15 K (Hartree): -461.362142
Heat capacity at 298.15 K (cal/mol K): 37.539
Atomization energy at 0 K (kcal/mol): -1912.9687166081
Atomization energy at 298.15 K (kcal/mol): -1925.254715319
Atomization enthalpy at 298.15 K (kcal/mol): -1937.109615347
Atomization free energy at 298.15 K (kcal/mol): -1772.41172068