Molecule SMILES: O=C1C2OC1C=C2
Rotational constants A, B, C (GHz): 5.03688, 2.90944, 2.80804
Dipole moment mu (Debye): 2.2243
Isotropic polarizability alpha (Bohr^3): 51.42
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 533.0628
Zero-point vibrational energy (Hartree): 0.078861
Internal energy at 0 K (Hartree): -343.218379
Internal energy at 298.15 K (Hartree): -343.213281
Enthalpy at 298.15 K (Hartree): -343.212337
Free energy at 298.15 K (Hartree): -343.247148
Heat capacity at 298.15 K (cal/mol K): 19.475
Atomization energy at 0 K (kcal/mol): -1163.5704859211
Atomization energy at 298.15 K (kcal/mol): -1170.148662768
Atomization enthalpy at 298.15 K (kcal/mol): -1176.074857764
Atomization free energy at 298.15 K (kcal/mol): -1090.479492619