Molecule SMILES: O=C1C(CC11CC1)C#N
Rotational constants A, B, C (GHz): 3.36343, 1.15374, 0.99527
Dipole moment mu (Debye): 5.5286
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1194.0283
Zero-point vibrational energy (Hartree): 0.123832
Internal energy at 0 K (Hartree): -400.758196
Internal energy at 298.15 K (Hartree): -400.749964
Enthalpy at 298.15 K (Hartree): -400.749019
Free energy at 298.15 K (Hartree): -400.791737
Heat capacity at 298.15 K (cal/mol K): 30.149
Atomization energy at 0 K (kcal/mol): -1682.0008514691
Atomization energy at 298.15 K (kcal/mol): -1691.056433848
Atomization enthalpy at 298.15 K (kcal/mol): -1699.945726342
Atomization free energy at 298.15 K (kcal/mol): -1573.5415684001