Molecule SMILES: O=C1CC2OC2C=C1
Rotational constants A, B, C (GHz): 3.93681, 2.0407, 1.53333
Dipole moment mu (Debye): 3.5623
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 799.9109
Zero-point vibrational energy (Hartree): 0.108194
Internal energy at 0 K (Hartree): -382.551624
Internal energy at 298.15 K (Hartree): -382.545312
Enthalpy at 298.15 K (Hartree): -382.544367
Free energy at 298.15 K (Hartree): -382.582245
Heat capacity at 298.15 K (cal/mol K): 24.186
Atomization energy at 0 K (kcal/mol): -1468.494051764
Atomization energy at 298.15 K (kcal/mol): -1476.9767184261
Atomization enthalpy at 298.15 K (kcal/mol): -1484.680646419
Atomization free energy at 298.15 K (kcal/mol): -1374.067124953