Molecule SMILES: CC12OC(CC=C1)C=C2
Rotational constants A, B, C (GHz): 2.69441, 1.90689, 1.53975
Dipole moment mu (Debye): 1.4147
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 950.8121
Zero-point vibrational energy (Hartree): 0.160515
Internal energy at 0 K (Hartree): -385.901225
Internal energy at 298.15 K (Hartree): -385.893914
Enthalpy at 298.15 K (Hartree): -385.89297
Free energy at 298.15 K (Hartree): -385.932263
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -1920.0143876601
Atomization energy at 298.15 K (kcal/mol): -1932.314191569
Atomization enthalpy at 298.15 K (kcal/mol): -1942.983099587
Atomization free energy at 298.15 K (kcal/mol): -1790.236113825