Molecule SMILES: CC1(OC1CO)C1CO1
Rotational constants A, B, C (GHz): 3.06936, 1.03976, 0.8882
Dipole moment mu (Debye): 3.0035
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1348.0803
Zero-point vibrational energy (Hartree): 0.156697
Internal energy at 0 K (Hartree): -460.113668
Internal energy at 298.15 K (Hartree): -460.104109
Enthalpy at 298.15 K (Hartree): -460.103165
Free energy at 298.15 K (Hartree): -460.148599
Heat capacity at 298.15 K (cal/mol K): 34.55
Atomization energy at 0 K (kcal/mol): -1779.9725766211
Atomization energy at 298.15 K (kcal/mol): -1790.86048528
Atomization enthalpy at 298.15 K (kcal/mol): -1801.529393298
Atomization free energy at 298.15 K (kcal/mol): -1652.1251479791