Molecule SMILES: OC1C2OC2COC1=O
Rotational constants A, B, C (GHz): 2.54248, 1.86174, 1.26251
Dipole moment mu (Debye): 4.4837
Isotropic polarizability alpha (Bohr^3): 60.67
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 961.3104
Zero-point vibrational energy (Hartree): 0.112901
Internal energy at 0 K (Hartree): -494.910779
Internal energy at 298.15 K (Hartree): -494.903413
Enthalpy at 298.15 K (Hartree): -494.902469
Free energy at 298.15 K (Hartree): -494.942743
Heat capacity at 298.15 K (cal/mol K): 27.915
Atomization energy at 0 K (kcal/mol): -1516.6672901851
Atomization energy at 298.15 K (kcal/mol): -1525.376487596
Atomization enthalpy at 298.15 K (kcal/mol): -1533.673411594
Atomization free energy at 298.15 K (kcal/mol): -1413.443942212