Molecule SMILES: CC1C2CC1C(=O)C=C2
Rotational constants A, B, C (GHz): 2.74615, 1.56036, 1.26178
Dipole moment mu (Debye): 3.682
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 1061.9393
Zero-point vibrational energy (Hartree): 0.161244
Internal energy at 0 K (Hartree): -385.91194
Internal energy at 298.15 K (Hartree): -385.904406
Enthalpy at 298.15 K (Hartree): -385.903461
Free energy at 298.15 K (Hartree): -385.943585
Heat capacity at 298.15 K (cal/mol K): 30.354
Atomization energy at 0 K (kcal/mol): -1926.7381465951
Atomization energy at 298.15 K (kcal/mol): -1938.8980159971
Atomization enthalpy at 298.15 K (kcal/mol): -1949.566296506
Atomization free energy at 298.15 K (kcal/mol): -1797.3407707231