Molecule SMILES: C(C#N)c1nc(no1)N
Rotational constants A, B, C (GHz): 5.10711, 0.9264, 0.87179
Dipole moment mu (Debye): 3.9554
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1276.0881
Zero-point vibrational energy (Hartree): 0.090362
Internal energy at 0 K (Hartree): -448.943905
Internal energy at 298.15 K (Hartree): -448.936024
Enthalpy at 298.15 K (Hartree): -448.93508
Free energy at 298.15 K (Hartree): -448.977697
Heat capacity at 298.15 K (cal/mol K): 28.003
Atomization energy at 0 K (kcal/mol): -1352.722406318
Atomization energy at 298.15 K (kcal/mol): -1359.330703597
Atomization enthalpy at 298.15 K (kcal/mol): -1366.441635585
Atomization free energy at 298.15 K (kcal/mol): -1263.552749909