Molecule SMILES: O=CC12OC(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.39683, 1.5627, 1.42843
Dipole moment mu (Debye): 4.185
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 929.4175
Zero-point vibrational energy (Hartree): 0.111992
Internal energy at 0 K (Hartree): -420.593332
Internal energy at 298.15 K (Hartree): -420.586457
Enthalpy at 298.15 K (Hartree): -420.585513
Free energy at 298.15 K (Hartree): -420.624594
Heat capacity at 298.15 K (cal/mol K): 27.429
Atomization energy at 0 K (kcal/mol): -1590.818146188
Atomization energy at 298.15 K (kcal/mol): -1599.836705536
Atomization enthalpy at 298.15 K (kcal/mol): -1608.133629534
Atomization free energy at 298.15 K (kcal/mol): -1487.666334241