Molecule SMILES: CC(O)(CCO)C1CO1
Rotational constants A, B, C (GHz): 3.03226, 0.91827, 0.83369
Dipole moment mu (Debye): 1.6966
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 1459.7096
Zero-point vibrational energy (Hartree): 0.179786
Internal energy at 0 K (Hartree): -461.334899
Internal energy at 298.15 K (Hartree): -461.324568
Enthalpy at 298.15 K (Hartree): -461.323624
Free energy at 298.15 K (Hartree): -461.370333
Heat capacity at 298.15 K (cal/mol K): 37.895
Atomization energy at 0 K (kcal/mol): -1918.4544002861
Atomization energy at 298.15 K (kcal/mol): -1930.634977485
Atomization enthalpy at 298.15 K (kcal/mol): -1942.489877513
Atomization free energy at 298.15 K (kcal/mol): -1777.551646899