Molecule SMILES: O=C(C1CO1)C1COC1
Rotational constants A, B, C (GHz): 3.32227, 1.0589, 0.95862
Dipole moment mu (Debye): 2.9338
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1253.001
Zero-point vibrational energy (Hartree): 0.135005
Internal energy at 0 K (Hartree): -458.921208
Internal energy at 298.15 K (Hartree): -458.912666
Enthalpy at 298.15 K (Hartree): -458.911722
Free energy at 298.15 K (Hartree): -458.956456
Heat capacity at 298.15 K (cal/mol K): 29.773
Atomization energy at 0 K (kcal/mol): -1659.5448143951
Atomization energy at 298.15 K (kcal/mol): -1669.293794219
Atomization enthalpy at 298.15 K (kcal/mol): -1678.7767102271
Atomization free energy at 298.15 K (kcal/mol): -1545.267267878