Molecule SMILES: CC1OCC2=COC=C12
Rotational constants A, B, C (GHz): 3.12717, 1.54607, 1.09112
Dipole moment mu (Debye): 0.5539
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1080.5967
Zero-point vibrational energy (Hartree): 0.137644
Internal energy at 0 K (Hartree): -421.848261
Internal energy at 298.15 K (Hartree): -421.840788
Enthalpy at 298.15 K (Hartree): -421.839844
Free energy at 298.15 K (Hartree): -421.880496
Heat capacity at 298.15 K (cal/mol K): 28.537
Atomization energy at 0 K (kcal/mol): -1750.4457681351
Atomization energy at 298.15 K (kcal/mol): -1760.866182589
Atomization enthalpy at 298.15 K (kcal/mol): -1770.3490985971
Atomization free energy at 298.15 K (kcal/mol): -1634.5335606731