Molecule SMILES: Cn1c(nc(n1)C#N)N
Rotational constants A, B, C (GHz): 3.95801, 1.1574, 0.9018
Dipole moment mu (Debye): 8.0783
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1207.7639
Zero-point vibrational energy (Hartree): 0.102883
Internal energy at 0 K (Hartree): -429.088595
Internal energy at 298.15 K (Hartree): -429.080333
Enthalpy at 298.15 K (Hartree): -429.079389
Free energy at 298.15 K (Hartree): -429.121682
Heat capacity at 298.15 K (cal/mol K): 29.318
Atomization energy at 0 K (kcal/mol): -1431.245745033
Atomization energy at 298.15 K (kcal/mol): -1438.503514127
Atomization enthalpy at 298.15 K (kcal/mol): -1446.20744212
Atomization free energy at 298.15 K (kcal/mol): -1334.896130646