Molecule SMILES: CC1C2C=CC1(C)C2=O
Rotational constants A, B, C (GHz): 2.24079, 1.74466, 1.45305
Dipole moment mu (Debye): 2.4971
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1024.3063
Zero-point vibrational energy (Hartree): 0.158366
Internal energy at 0 K (Hartree): -385.888772
Internal energy at 298.15 K (Hartree): -385.880302
Enthalpy at 298.15 K (Hartree): -385.879357
Free energy at 298.15 K (Hartree): -385.921294
Heat capacity at 298.15 K (cal/mol K): 32.906
Atomization energy at 0 K (kcal/mol): -1912.2000180831
Atomization energy at 298.15 K (kcal/mol): -1923.7725390611
Atomization enthalpy at 298.15 K (kcal/mol): -1934.44081957
Atomization free energy at 298.15 K (kcal/mol): -1783.3529676041