Molecule SMILES: O=C1OCC2OC2C=C1
Rotational constants A, B, C (GHz): 2.93885, 1.66543, 1.30973
Dipole moment mu (Debye): 5.4194
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 957.5613
Zero-point vibrational energy (Hartree): 0.113791
Internal energy at 0 K (Hartree): -457.769574
Internal energy at 298.15 K (Hartree): -457.762582
Enthalpy at 298.15 K (Hartree): -457.761638
Free energy at 298.15 K (Hartree): -457.801165
Heat capacity at 298.15 K (cal/mol K): 26.882
Atomization energy at 0 K (kcal/mol): -1564.735734603
Atomization energy at 298.15 K (kcal/mol): -1573.6802478891
Atomization enthalpy at 298.15 K (kcal/mol): -1581.977171887
Atomization free energy at 298.15 K (kcal/mol): -1461.5343494451