Molecule SMILES: O=CC1OC1C=O
Rotational constants A, B, C (GHz): 4.56491, 2.0934, 1.65777
Dipole moment mu (Debye): 3.2825
Isotropic polarizability alpha (Bohr^3): 49
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0725
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 713.1821
Zero-point vibrational energy (Hartree): 0.075524
Internal energy at 0 K (Hartree): -380.371074
Internal energy at 298.15 K (Hartree): -380.364309
Enthalpy at 298.15 K (Hartree): -380.363364
Free energy at 298.15 K (Hartree): -380.402434
Heat capacity at 298.15 K (cal/mol K): 22.455
Atomization energy at 0 K (kcal/mol): -1122.7121199131
Atomization energy at 298.15 K (kcal/mol): -1128.243611748
Atomization enthalpy at 298.15 K (kcal/mol): -1134.169179235
Atomization free energy at 298.15 K (kcal/mol): -1050.990978758