Molecule SMILES: CC1C=CC2CC12C=O
Rotational constants A, B, C (GHz): 2.57349, 1.52145, 1.17171
Dipole moment mu (Debye): 2.8396
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1105.1329
Zero-point vibrational energy (Hartree): 0.159015
Internal energy at 0 K (Hartree): -385.905852
Internal energy at 298.15 K (Hartree): -385.897552
Enthalpy at 298.15 K (Hartree): -385.896608
Free energy at 298.15 K (Hartree): -385.938532
Heat capacity at 298.15 K (cal/mol K): 31.984
Atomization energy at 0 K (kcal/mol): -1922.917871803
Atomization energy at 298.15 K (kcal/mol): -1934.5970693111
Atomization enthalpy at 298.15 K (kcal/mol): -1945.265977329
Atomization free energy at 298.15 K (kcal/mol): -1794.1699677461