Molecule SMILES: CC1=CC2CC1C(=O)C2
Rotational constants A, B, C (GHz): 2.30728, 1.84597, 1.36874
Dipole moment mu (Debye): 2.6986
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1020.3957
Zero-point vibrational energy (Hartree): 0.160983
Internal energy at 0 K (Hartree): -385.929871
Internal energy at 298.15 K (Hartree): -385.922328
Enthalpy at 298.15 K (Hartree): -385.921384
Free energy at 298.15 K (Hartree): -385.961703
Heat capacity at 298.15 K (cal/mol K): 30.299
Atomization energy at 0 K (kcal/mol): -1937.9900104741
Atomization energy at 298.15 K (kcal/mol): -1950.1442322951
Atomization enthalpy at 298.15 K (kcal/mol): -1960.813140313
Atomization free energy at 298.15 K (kcal/mol): -1808.7099787851