Molecule SMILES: OC1C2OC2C1C=O
Rotational constants A, B, C (GHz): 3.06811, 2.30219, 1.79803
Dipole moment mu (Debye): 3.9814
Isotropic polarizability alpha (Bohr^3): 57.41
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 756.3043
Zero-point vibrational energy (Hartree): 0.105929
Internal energy at 0 K (Hartree): -419.634326
Internal energy at 298.15 K (Hartree): -419.627372
Enthalpy at 298.15 K (Hartree): -419.626428
Free energy at 298.15 K (Hartree): -419.665538
Heat capacity at 298.15 K (cal/mol K): 25.782
Atomization energy at 0 K (kcal/mol): -1383.7144483191
Atomization energy at 298.15 K (kcal/mol): -1391.793626694
Atomization enthalpy at 298.15 K (kcal/mol): -1399.498182196
Atomization free energy at 298.15 K (kcal/mol): -1289.402355655