Molecule SMILES: CNC(CC1CC1)C#N
Rotational constants A, B, C (GHz): 2.72912, 0.94828, 0.74511
Dipole moment mu (Debye): 4.6599
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1551.1532
Zero-point vibrational energy (Hartree): 0.18238
Internal energy at 0 K (Hartree): -383.258662
Internal energy at 298.15 K (Hartree): -383.248696
Enthalpy at 298.15 K (Hartree): -383.247752
Free energy at 298.15 K (Hartree): -383.294184
Heat capacity at 298.15 K (cal/mol K): 36.029
Atomization energy at 0 K (kcal/mol): -1983.09159234
Atomization energy at 298.15 K (kcal/mol): -1995.5018378331
Atomization enthalpy at 298.15 K (kcal/mol): -2007.356737861
Atomization free energy at 298.15 K (kcal/mol): -1842.395916923