Molecule SMILES: CC1C2C=CC(=O)C12
Rotational constants A, B, C (GHz): 3.15113, 2.08238, 1.74773
Dipole moment mu (Debye): 3.6174
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 817.7499
Zero-point vibrational energy (Hartree): 0.131502
Internal energy at 0 K (Hartree): -346.625072
Internal energy at 298.15 K (Hartree): -346.618215
Enthalpy at 298.15 K (Hartree): -346.61727
Free energy at 298.15 K (Hartree): -346.655918
Heat capacity at 298.15 K (cal/mol K): 26.636
Atomization energy at 0 K (kcal/mol): -1650.916565645
Atomization energy at 298.15 K (kcal/mol): -1660.8349728991
Atomization enthalpy at 298.15 K (kcal/mol): -1669.724892902
Atomization free energy at 298.15 K (kcal/mol): -1543.515890259