Molecule SMILES: CC12COC1CCC=C2
Rotational constants A, B, C (GHz): 2.38935, 1.70452, 1.37862
Dipole moment mu (Debye): 1.4512
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1059.6168
Zero-point vibrational energy (Hartree): 0.184199
Internal energy at 0 K (Hartree): -387.096536
Internal energy at 298.15 K (Hartree): -387.088429
Enthalpy at 298.15 K (Hartree): -387.087485
Free energy at 298.15 K (Hartree): -387.128851
Heat capacity at 298.15 K (cal/mol K): 32.234
Atomization energy at 0 K (kcal/mol): -2042.2311780451
Atomization energy at 298.15 K (kcal/mol): -2055.808590278
Atomization enthalpy at 298.15 K (kcal/mol): -2067.663490306
Atomization free energy at 298.15 K (kcal/mol): -1899.883271431