Molecule SMILES: CC1C=CC(C)C1C=O
Rotational constants A, B, C (GHz): 1.91881, 1.75782, 1.0304
Dipole moment mu (Debye): 2.8166
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1214.6372
Zero-point vibrational energy (Hartree): 0.181488
Internal energy at 0 K (Hartree): -387.114563
Internal energy at 298.15 K (Hartree): -387.105196
Enthalpy at 298.15 K (Hartree): -387.104252
Free energy at 298.15 K (Hartree): -387.148837
Heat capacity at 298.15 K (cal/mol K): 35.058
Atomization energy at 0 K (kcal/mol): -2053.543282788
Atomization energy at 298.15 K (kcal/mol): -2066.3300336811
Atomization enthalpy at 298.15 K (kcal/mol): -2078.184933709
Atomization free energy at 298.15 K (kcal/mol): -1912.4246663051