Molecule SMILES: OC1C2COC1C21CO1
Rotational constants A, B, C (GHz): 3.37262, 1.48814, 1.31803
Dipole moment mu (Debye): 1.5677
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 986.5684
Zero-point vibrational energy (Hartree): 0.136879
Internal energy at 0 K (Hartree): -458.90346
Internal energy at 298.15 K (Hartree): -458.896339
Enthalpy at 298.15 K (Hartree): -458.895394
Free energy at 298.15 K (Hartree): -458.934736
Heat capacity at 298.15 K (cal/mol K): 28.7
Atomization energy at 0 K (kcal/mol): -1648.4077846631
Atomization energy at 298.15 K (kcal/mol): -1659.048454776
Atomization enthalpy at 298.15 K (kcal/mol): -1668.530743275
Atomization free energy at 298.15 K (kcal/mol): -1531.637772398