Molecule SMILES: CC1=CC2CC(C1)C2=O
Rotational constants A, B, C (GHz): 2.92917, 1.33283, 1.32676
Dipole moment mu (Debye): 2.9777
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1091.043
Zero-point vibrational energy (Hartree): 0.160395
Internal energy at 0 K (Hartree): -385.913334
Internal energy at 298.15 K (Hartree): -385.905547
Enthalpy at 298.15 K (Hartree): -385.904603
Free energy at 298.15 K (Hartree): -385.945364
Heat capacity at 298.15 K (cal/mol K): 30.885
Atomization energy at 0 K (kcal/mol): -1927.6128941411
Atomization energy at 298.15 K (kcal/mol): -1939.6140037661
Atomization enthalpy at 298.15 K (kcal/mol): -1950.282911784
Atomization free energy at 298.15 K (kcal/mol): -1798.4571092341