Molecule SMILES: CC1C2C=CC(C=O)C12
Rotational constants A, B, C (GHz): 2.67199, 1.35749, 1.14859
Dipole moment mu (Debye): 3.0574
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1136.7083
Zero-point vibrational energy (Hartree): 0.159409
Internal energy at 0 K (Hartree): -385.893554
Internal energy at 298.15 K (Hartree): -385.885268
Enthalpy at 298.15 K (Hartree): -385.884324
Free energy at 298.15 K (Hartree): -385.926765
Heat capacity at 298.15 K (cal/mol K): 31.606
Atomization energy at 0 K (kcal/mol): -1915.2007661211
Atomization energy at 298.15 K (kcal/mol): -1926.8887487551
Atomization enthalpy at 298.15 K (kcal/mol): -1937.557656773
Atomization free energy at 298.15 K (kcal/mol): -1786.7860693431