Molecule SMILES: CC12CC3C=CC1C3O2
Rotational constants A, B, C (GHz): 3.08336, 1.7417, 1.64249
Dipole moment mu (Debye): 1.5111
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 924.7655
Zero-point vibrational energy (Hartree): 0.161453
Internal energy at 0 K (Hartree): -385.87856
Internal energy at 298.15 K (Hartree): -385.87177
Enthalpy at 298.15 K (Hartree): -385.870826
Free energy at 298.15 K (Hartree): -385.909183
Heat capacity at 298.15 K (cal/mol K): 28.994
Atomization energy at 0 K (kcal/mol): -1905.7918961751
Atomization energy at 298.15 K (kcal/mol): -1918.4186322731
Atomization enthalpy at 298.15 K (kcal/mol): -1929.087540291
Atomization free energy at 298.15 K (kcal/mol): -1775.7532061051