Molecule SMILES: CC(O)C12COC1C2O
Rotational constants A, B, C (GHz): 2.71878, 1.28415, 1.08417
Dipole moment mu (Debye): 2.516
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1177.3484
Zero-point vibrational energy (Hartree): 0.157419
Internal energy at 0 K (Hartree): -460.106026
Internal energy at 298.15 K (Hartree): -460.096851
Enthalpy at 298.15 K (Hartree): -460.095907
Free energy at 298.15 K (Hartree): -460.139963
Heat capacity at 298.15 K (cal/mol K): 34.462
Atomization energy at 0 K (kcal/mol): -1775.1771528431
Atomization energy at 298.15 K (kcal/mol): -1786.306024958
Atomization enthalpy at 298.15 K (kcal/mol): -1796.974932976
Atomization free energy at 298.15 K (kcal/mol): -1646.705980255