Molecule SMILES: CC1OCC1(CO)CO
Rotational constants A, B, C (GHz): 2.33405, 1.23538, 1.09923
Dipole moment mu (Debye): 3.5473
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1235.4855
Zero-point vibrational energy (Hartree): 0.181157
Internal energy at 0 K (Hartree): -461.333974
Internal energy at 298.15 K (Hartree): -461.32397
Enthalpy at 298.15 K (Hartree): -461.323026
Free energy at 298.15 K (Hartree): -461.369065
Heat capacity at 298.15 K (cal/mol K): 36.643
Atomization energy at 0 K (kcal/mol): -1917.8739544611
Atomization energy at 298.15 K (kcal/mol): -1930.2597271031
Atomization enthalpy at 298.15 K (kcal/mol): -1942.114627131
Atomization free energy at 298.15 K (kcal/mol): -1776.7559654871