Molecule SMILES: OC(C1CO1)C1CO1
Rotational constants A, B, C (GHz): 4.59992, 1.3168, 1.15053
Dipole moment mu (Debye): 0.8051
Isotropic polarizability alpha (Bohr^3): 60.69
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 1034.129
Zero-point vibrational energy (Hartree): 0.129447
Internal energy at 0 K (Hartree): -420.81942
Internal energy at 298.15 K (Hartree): -420.811669
Enthalpy at 298.15 K (Hartree): -420.810725
Free energy at 298.15 K (Hartree): -420.852086
Heat capacity at 298.15 K (cal/mol K): 28.125
Atomization energy at 0 K (kcal/mol): -1499.519979251
Atomization energy at 298.15 K (kcal/mol): -1508.8761384411
Atomization enthalpy at 298.15 K (kcal/mol): -1517.766685953
Atomization free energy at 298.15 K (kcal/mol): -1392.749322901