Molecule SMILES: CNC1(CC1)C(N)C#N
Rotational constants A, B, C (GHz): 1.96489, 1.42427, 1.19841
Dipole moment mu (Debye): 3.4057
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1183.9764
Zero-point vibrational energy (Hartree): 0.171051
Internal energy at 0 K (Hartree): -399.307212
Internal energy at 298.15 K (Hartree): -399.297287
Enthalpy at 298.15 K (Hartree): -399.296343
Free energy at 298.15 K (Hartree): -399.341959
Heat capacity at 298.15 K (cal/mol K): 36.607
Atomization energy at 0 K (kcal/mol): -1864.952982946
Atomization energy at 298.15 K (kcal/mol): -1876.499776055
Atomization enthalpy at 298.15 K (kcal/mol): -1887.761680078
Atomization free energy at 298.15 K (kcal/mol): -1730.148362021