Molecule SMILES: CC1=CC(=O)C2CC12C
Rotational constants A, B, C (GHz): 2.53586, 1.54248, 1.12457
Dipole moment mu (Debye): 4.2905
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1134.3324
Zero-point vibrational energy (Hartree): 0.158852
Internal energy at 0 K (Hartree): -385.92664
Internal energy at 298.15 K (Hartree): -385.918091
Enthalpy at 298.15 K (Hartree): -385.917147
Free energy at 298.15 K (Hartree): -385.959359
Heat capacity at 298.15 K (cal/mol K): 32.967
Atomization energy at 0 K (kcal/mol): -1935.9625288951
Atomization energy at 298.15 K (kcal/mol): -1947.4854766621
Atomization enthalpy at 298.15 K (kcal/mol): -1958.15438468
Atomization free energy at 298.15 K (kcal/mol): -1807.2390976891