Molecule SMILES: O=CC1OC2OC1C=C2
Rotational constants A, B, C (GHz): 3.21929, 1.60605, 1.53874
Dipole moment mu (Debye): 2.2856
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 894.8378
Zero-point vibrational energy (Hartree): 0.112806
Internal energy at 0 K (Hartree): -457.747433
Internal energy at 298.15 K (Hartree): -457.740609
Enthalpy at 298.15 K (Hartree): -457.739664
Free energy at 298.15 K (Hartree): -457.778981
Heat capacity at 298.15 K (cal/mol K): 26.295
Atomization energy at 0 K (kcal/mol): -1550.8420578341
Atomization energy at 298.15 K (kcal/mol): -1559.891992632
Atomization enthalpy at 298.15 K (kcal/mol): -1568.188289121
Atomization free energy at 298.15 K (kcal/mol): -1447.613689789