Molecule SMILES: OC1COC2=COC=C12
Rotational constants A, B, C (GHz): 3.15484, 1.58555, 1.14644
Dipole moment mu (Debye): 2.7544
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1014.5278
Zero-point vibrational energy (Hartree): 0.11427
Internal energy at 0 K (Hartree): -457.765819
Internal energy at 298.15 K (Hartree): -457.758709
Enthalpy at 298.15 K (Hartree): -457.757764
Free energy at 298.15 K (Hartree): -457.797571
Heat capacity at 298.15 K (cal/mol K): 27.341
Atomization energy at 0 K (kcal/mol): -1562.3794383081
Atomization energy at 298.15 K (kcal/mol): -1571.2499055321
Atomization enthalpy at 298.15 K (kcal/mol): -1579.546202021
Atomization free energy at 298.15 K (kcal/mol): -1459.279082099