Molecule SMILES: OC12COC3C=CC1C23
Rotational constants A, B, C (GHz): 2.89927, 1.93046, 1.494
Dipole moment mu (Debye): 2.105
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 898.0747
Zero-point vibrational energy (Hartree): 0.137809
Internal energy at 0 K (Hartree): -421.808551
Internal energy at 298.15 K (Hartree): -421.801767
Enthalpy at 298.15 K (Hartree): -421.800823
Free energy at 298.15 K (Hartree): -421.839238
Heat capacity at 298.15 K (cal/mol K): 28.216
Atomization energy at 0 K (kcal/mol): -1725.5273857451
Atomization energy at 298.15 K (kcal/mol): -1736.3801539
Atomization enthalpy at 298.15 K (kcal/mol): -1745.863069908
Atomization free energy at 298.15 K (kcal/mol): -1608.6437943511