Molecule SMILES: Cn1nc(nn1)CC#N
Rotational constants A, B, C (GHz): 4.19834, 0.99471, 0.87692
Dipole moment mu (Debye): 4.3887
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.3022
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1282.4537
Zero-point vibrational energy (Hartree): 0.102033
Internal energy at 0 K (Hartree): -429.050788
Internal energy at 298.15 K (Hartree): -429.04261
Enthalpy at 298.15 K (Hartree): -429.041666
Free energy at 298.15 K (Hartree): -429.085517
Heat capacity at 298.15 K (cal/mol K): 27.626
Atomization energy at 0 K (kcal/mol): -1407.52151227
Atomization energy at 298.15 K (kcal/mol): -1414.83199212
Atomization enthalpy at 298.15 K (kcal/mol): -1422.535920113
Atomization free energy at 298.15 K (kcal/mol): -1312.202267661