Molecule SMILES: C1Cn2c1nc(n2)C#N
Rotational constants A, B, C (GHz): 6.81367, 1.0843, 0.94677
Dipole moment mu (Debye): 7.95
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1149.606
Zero-point vibrational energy (Hartree): 0.092075
Internal energy at 0 K (Hartree): -411.783514
Internal energy at 298.15 K (Hartree): -411.776654
Enthalpy at 298.15 K (Hartree): -411.77571
Free energy at 298.15 K (Hartree): -411.815248
Heat capacity at 298.15 K (cal/mol K): 24.74
Atomization energy at 0 K (kcal/mol): -1388.751463062
Atomization energy at 298.15 K (kcal/mol): -1396.001074539
Atomization enthalpy at 298.15 K (kcal/mol): -1403.112006527
Atomization free energy at 298.15 K (kcal/mol): -1298.546416803