Molecule SMILES: CC1(CC=CC1)C=O
Rotational constants A, B, C (GHz): 3.57893, 1.56373, 1.52873
Dipole moment mu (Debye): 2.6786
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 930.2889
Zero-point vibrational energy (Hartree): 0.152954
Internal energy at 0 K (Hartree): -347.831192
Internal energy at 298.15 K (Hartree): -347.823091
Enthalpy at 298.15 K (Hartree): -347.822146
Free energy at 298.15 K (Hartree): -347.865155
Heat capacity at 298.15 K (cal/mol K): 29.743
Atomization energy at 0 K (kcal/mol): -1779.916100811
Atomization energy at 298.15 K (kcal/mol): -1790.830992357
Atomization enthalpy at 298.15 K (kcal/mol): -1800.90690437
Atomization free energy at 298.15 K (kcal/mol): -1661.1004092061