Molecule SMILES: CC1OC2=COC=C2O1
Rotational constants A, B, C (GHz): 4.77633, 1.30615, 1.06675
Dipole moment mu (Debye): 1.5315
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1077.6301
Zero-point vibrational energy (Hartree): 0.113515
Internal energy at 0 K (Hartree): -457.76722
Internal energy at 298.15 K (Hartree): -457.760124
Enthalpy at 298.15 K (Hartree): -457.75918
Free energy at 298.15 K (Hartree): -457.798993
Heat capacity at 298.15 K (cal/mol K): 27.381
Atomization energy at 0 K (kcal/mol): -1563.2585784171
Atomization energy at 298.15 K (kcal/mol): -1572.137830767
Atomization enthalpy at 298.15 K (kcal/mol): -1580.434754765
Atomization free energy at 298.15 K (kcal/mol): -1460.1713998971