Molecule SMILES: CC1(O)CC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.15038, 1.65906, 1.26139
Dipole moment mu (Debye): 4.8455
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1069.515
Zero-point vibrational energy (Hartree): 0.145243
Internal energy at 0 K (Hartree): -439.06262
Internal energy at 298.15 K (Hartree): -439.053614
Enthalpy at 298.15 K (Hartree): -439.05267
Free energy at 298.15 K (Hartree): -439.096252
Heat capacity at 298.15 K (cal/mol K): 34.055
Atomization energy at 0 K (kcal/mol): -1736.0111786081
Atomization energy at 298.15 K (kcal/mol): -1746.3575470001
Atomization enthalpy at 298.15 K (kcal/mol): -1756.433459013
Atomization free energy at 298.15 K (kcal/mol): -1613.982013414