Molecule SMILES: CNC1(CCC1C)C#N
Rotational constants A, B, C (GHz): 1.97051, 1.37041, 1.23156
Dipole moment mu (Debye): 4.4209
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1212.4915
Zero-point vibrational energy (Hartree): 0.182048
Internal energy at 0 K (Hartree): -383.26648
Internal energy at 298.15 K (Hartree): -383.256612
Enthalpy at 298.15 K (Hartree): -383.255668
Free energy at 298.15 K (Hartree): -383.300944
Heat capacity at 298.15 K (cal/mol K): 36.489
Atomization energy at 0 K (kcal/mol): -1987.997457702
Atomization energy at 298.15 K (kcal/mol): -2000.4691990771
Atomization enthalpy at 298.15 K (kcal/mol): -2012.324099105
Atomization free energy at 298.15 K (kcal/mol): -1846.6378777631