Molecule SMILES: CC1=CC2(CC2C1)C=O
Rotational constants A, B, C (GHz): 2.88279, 1.27423, 1.00281
Dipole moment mu (Debye): 3.4139
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1229.2179
Zero-point vibrational energy (Hartree): 0.15879
Internal energy at 0 K (Hartree): -385.912946
Internal energy at 298.15 K (Hartree): -385.904514
Enthalpy at 298.15 K (Hartree): -385.90357
Free energy at 298.15 K (Hartree): -385.945882
Heat capacity at 298.15 K (cal/mol K): 32.268
Atomization energy at 0 K (kcal/mol): -1927.369420649
Atomization energy at 298.15 K (kcal/mol): -1938.9657869691
Atomization enthalpy at 298.15 K (kcal/mol): -1949.634694987
Atomization free energy at 298.15 K (kcal/mol): -1798.7821588961