Molecule SMILES: CC12CC1C(C=O)C=C2
Rotational constants A, B, C (GHz): 3.97342, 1.0923, 0.97275
Dipole moment mu (Debye): 3.1563
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1248.9739
Zero-point vibrational energy (Hartree): 0.158784
Internal energy at 0 K (Hartree): -385.89988
Internal energy at 298.15 K (Hartree): -385.891449
Enthalpy at 298.15 K (Hartree): -385.890505
Free energy at 298.15 K (Hartree): -385.933131
Heat capacity at 298.15 K (cal/mol K): 32.16
Atomization energy at 0 K (kcal/mol): -1919.1703880551
Atomization energy at 298.15 K (kcal/mol): -1930.7673818841
Atomization enthalpy at 298.15 K (kcal/mol): -1941.436289902
Atomization free energy at 298.15 K (kcal/mol): -1790.7807916371