Molecule SMILES: CNC1CNC1(C)C#N
Rotational constants A, B, C (GHz): 2.65197, 1.10903, 1.06404
Dipole moment mu (Debye): 3.6656
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1277.9132
Zero-point vibrational energy (Hartree): 0.170822
Internal energy at 0 K (Hartree): -399.309402
Internal energy at 298.15 K (Hartree): -399.299572
Enthalpy at 298.15 K (Hartree): -399.298628
Free energy at 298.15 K (Hartree): -399.344262
Heat capacity at 298.15 K (cal/mol K): 35.62
Atomization energy at 0 K (kcal/mol): -1866.327227656
Atomization energy at 298.15 K (kcal/mol): -1877.9336341201
Atomization enthalpy at 298.15 K (kcal/mol): -1889.195538143
Atomization free energy at 298.15 K (kcal/mol): -1731.593515248