Molecule SMILES: c1[nH]nc(n1)NC=N
Rotational constants A, B, C (GHz): 6.17555, 1.4731, 1.18939
Dipole moment mu (Debye): 1.7956
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 935.3776
Zero-point vibrational energy (Hartree): 0.098978
Internal energy at 0 K (Hartree): -390.983282
Internal energy at 298.15 K (Hartree): -390.976499
Enthalpy at 298.15 K (Hartree): -390.975555
Free energy at 298.15 K (Hartree): -391.014862
Heat capacity at 298.15 K (cal/mol K): 24.342
Atomization energy at 0 K (kcal/mol): -1269.008940664
Atomization energy at 298.15 K (kcal/mol): -1276.305615316
Atomization enthalpy at 298.15 K (kcal/mol): -1283.417174813
Atomization free energy at 298.15 K (kcal/mol): -1180.840788619