Molecule SMILES: O=CC12OCC1CC=C2
Rotational constants A, B, C (GHz): 2.399, 1.68632, 1.39244
Dipole moment mu (Debye): 2.4866
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 996.7941
Zero-point vibrational energy (Hartree): 0.135911
Internal energy at 0 K (Hartree): -421.823434
Internal energy at 298.15 K (Hartree): -421.815649
Enthalpy at 298.15 K (Hartree): -421.814705
Free energy at 298.15 K (Hartree): -421.856464
Heat capacity at 298.15 K (cal/mol K): 28.919
Atomization energy at 0 K (kcal/mol): -1734.8666021921
Atomization energy at 298.15 K (kcal/mol): -1745.091233838
Atomization enthalpy at 298.15 K (kcal/mol): -1754.574149846
Atomization free energy at 298.15 K (kcal/mol): -1619.453264385