Molecule SMILES: Cn1nc(c(n1)N)C#N
Rotational constants A, B, C (GHz): 3.09505, 1.33043, 0.93666
Dipole moment mu (Debye): 4.7452
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1174.4306
Zero-point vibrational energy (Hartree): 0.102759
Internal energy at 0 K (Hartree): -429.070735
Internal energy at 298.15 K (Hartree): -429.062435
Enthalpy at 298.15 K (Hartree): -429.061491
Free energy at 298.15 K (Hartree): -429.104071
Heat capacity at 298.15 K (cal/mol K): 29.488
Atomization energy at 0 K (kcal/mol): -1420.038434293
Atomization energy at 298.15 K (kcal/mol): -1427.272358045
Atomization enthalpy at 298.15 K (kcal/mol): -1434.976286038
Atomization free energy at 298.15 K (kcal/mol): -1323.845069647