Molecule SMILES: Cn1nc(nn1)NC=N
Rotational constants A, B, C (GHz): 5.96468, 0.96995, 0.83871
Dipole moment mu (Debye): 4.3393
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1320.8151
Zero-point vibrational energy (Hartree): 0.114269
Internal energy at 0 K (Hartree): -446.290594
Internal energy at 298.15 K (Hartree): -446.282224
Enthalpy at 298.15 K (Hartree): -446.28128
Free energy at 298.15 K (Hartree): -446.324925
Heat capacity at 298.15 K (cal/mol K): 28.902
Atomization energy at 0 K (kcal/mol): -1409.055144266
Atomization energy at 298.15 K (kcal/mol): -1417.133067623
Atomization enthalpy at 298.15 K (kcal/mol): -1425.429991621
Atomization free energy at 298.15 K (kcal/mol): -1306.49256327