Molecule SMILES: OC1C2OCOC1C2=O
Rotational constants A, B, C (GHz): 2.47908, 1.79279, 1.55841
Dipole moment mu (Debye): 0.9948
Isotropic polarizability alpha (Bohr^3): 60.41
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 897.3895
Zero-point vibrational energy (Hartree): 0.112558
Internal energy at 0 K (Hartree): -494.868701
Internal energy at 298.15 K (Hartree): -494.86121
Enthalpy at 298.15 K (Hartree): -494.860266
Free energy at 298.15 K (Hartree): -494.900925
Heat capacity at 298.15 K (cal/mol K): 28.157
Atomization energy at 0 K (kcal/mol): -1490.2629664831
Atomization energy at 298.15 K (kcal/mol): -1498.893725269
Atomization enthalpy at 298.15 K (kcal/mol): -1507.190649267
Atomization free energy at 298.15 K (kcal/mol): -1387.20277085