Molecule SMILES: COCC(O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.29741, 1.13492, 0.92534
Dipole moment mu (Debye): 0.8101
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1375.6594
Zero-point vibrational energy (Hartree): 0.179596
Internal energy at 0 K (Hartree): -461.32618
Internal energy at 298.15 K (Hartree): -461.315668
Enthalpy at 298.15 K (Hartree): -461.314723
Free energy at 298.15 K (Hartree): -461.362096
Heat capacity at 298.15 K (cal/mol K): 38.058
Atomization energy at 0 K (kcal/mol): -1912.9831493151
Atomization energy at 298.15 K (kcal/mol): -1925.050147385
Atomization enthalpy at 298.15 K (kcal/mol): -1936.904419904
Atomization free energy at 298.15 K (kcal/mol): -1772.382855266