Molecule SMILES: CNC1(CC1C#N)C#N
Rotational constants A, B, C (GHz): 2.41295, 1.27767, 1.00223
Dipole moment mu (Debye): 3.023
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1198.8563
Zero-point vibrational energy (Hartree): 0.123578
Internal energy at 0 K (Hartree): -396.926148
Internal energy at 298.15 K (Hartree): -396.916974
Enthalpy at 298.15 K (Hartree): -396.91603
Free energy at 298.15 K (Hartree): -396.960383
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1626.517133198
Atomization energy at 298.15 K (kcal/mol): -1634.98097459
Atomization enthalpy at 298.15 K (kcal/mol): -1643.870894593
Atomization free energy at 298.15 K (kcal/mol): -1518.133151209