Molecule SMILES: O=C1C2COC1C21CO1
Rotational constants A, B, C (GHz): 2.74406, 1.7347, 1.37518
Dipole moment mu (Debye): 1.8947
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 937.9502
Zero-point vibrational energy (Hartree): 0.112545
Internal energy at 0 K (Hartree): -457.706415
Internal energy at 298.15 K (Hartree): -457.699423
Enthalpy at 298.15 K (Hartree): -457.698479
Free energy at 298.15 K (Hartree): -457.737864
Heat capacity at 298.15 K (cal/mol K): 27.011
Atomization energy at 0 K (kcal/mol): -1525.1028936721
Atomization energy at 298.15 K (kcal/mol): -1534.047406958
Atomization enthalpy at 298.15 K (kcal/mol): -1542.344330956
Atomization free energy at 298.15 K (kcal/mol): -1421.812402236