Molecule SMILES: C1CC2(CC2)C=CC1=O
Rotational constants A, B, C (GHz): 3.92457, 1.16107, 0.9942
Dipole moment mu (Debye): 4.0199
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1210.84
Zero-point vibrational energy (Hartree): 0.160805
Internal energy at 0 K (Hartree): -385.921412
Internal energy at 298.15 K (Hartree): -385.913618
Enthalpy at 298.15 K (Hartree): -385.912674
Free energy at 298.15 K (Hartree): -385.953707
Heat capacity at 298.15 K (cal/mol K): 30.965
Atomization energy at 0 K (kcal/mol): -1932.681911843
Atomization energy at 298.15 K (kcal/mol): -1944.6786289051
Atomization enthalpy at 298.15 K (kcal/mol): -1955.347536923
Atomization free energy at 298.15 K (kcal/mol): -1803.6924168211