Molecule SMILES: CC1C=CC2CC1C2=O
Rotational constants A, B, C (GHz): 2.29288, 1.80434, 1.46232
Dipole moment mu (Debye): 2.7995
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1003.059
Zero-point vibrational energy (Hartree): 0.160712
Internal energy at 0 K (Hartree): -385.907366
Internal energy at 298.15 K (Hartree): -385.899714
Enthalpy at 298.15 K (Hartree): -385.89877
Free energy at 298.15 K (Hartree): -385.939189
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -1923.8679204291
Atomization energy at 298.15 K (kcal/mol): -1935.9537437691
Atomization enthalpy at 298.15 K (kcal/mol): -1946.622651787
Atomization free energy at 298.15 K (kcal/mol): -1794.5822411591