Molecule SMILES: CNC1C(C)NC1C#N
Rotational constants A, B, C (GHz): 2.13797, 1.36753, 0.95426
Dipole moment mu (Debye): 4.9739
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1288.4405
Zero-point vibrational energy (Hartree): 0.171068
Internal energy at 0 K (Hartree): -399.307566
Internal energy at 298.15 K (Hartree): -399.297869
Enthalpy at 298.15 K (Hartree): -399.296925
Free energy at 298.15 K (Hartree): -399.34235
Heat capacity at 298.15 K (cal/mol K): 35.292
Atomization energy at 0 K (kcal/mol): -1865.175121132
Atomization energy at 298.15 K (kcal/mol): -1876.864986293
Atomization enthalpy at 298.15 K (kcal/mol): -1888.126890316
Atomization free energy at 298.15 K (kcal/mol): -1730.39371804