Molecule SMILES: O=COC1COCC=C1
Rotational constants A, B, C (GHz): 4.66375, 0.88512, 0.7791
Dipole moment mu (Debye): 3.5868
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1410.3177
Zero-point vibrational energy (Hartree): 0.135895
Internal energy at 0 K (Hartree): -458.982244
Internal energy at 298.15 K (Hartree): -458.973993
Enthalpy at 298.15 K (Hartree): -458.973049
Free energy at 298.15 K (Hartree): -459.016262
Heat capacity at 298.15 K (cal/mol K): 29.772
Atomization energy at 0 K (kcal/mol): -1697.845453719
Atomization energy at 298.15 K (kcal/mol): -1707.7770386621
Atomization enthalpy at 298.15 K (kcal/mol): -1717.25995467
Atomization free energy at 298.15 K (kcal/mol): -1582.7960711321