Molecule SMILES: CC1C(O)CC11CN1
Rotational constants A, B, C (GHz): 3.09658, 1.82386, 1.45347
Dipole moment mu (Debye): 1.0771
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 937.0555
Zero-point vibrational energy (Hartree): 0.165091
Internal energy at 0 K (Hartree): -365.021433
Internal energy at 298.15 K (Hartree): -365.013171
Enthalpy at 298.15 K (Hartree): -365.012227
Free energy at 298.15 K (Hartree): -365.053862
Heat capacity at 298.15 K (cal/mol K): 31.521
Atomization energy at 0 K (kcal/mol): -1750.3472492221
Atomization energy at 298.15 K (kcal/mol): -1762.049037054
Atomization enthalpy at 298.15 K (kcal/mol): -1772.718572581
Atomization free energy at 298.15 K (kcal/mol): -1623.575371006