Molecule SMILES: c1c(ncnn1)NC=N
Rotational constants A, B, C (GHz): 5.70865, 0.97036, 0.82938
Dipole moment mu (Debye): 2.6577
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0691
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1286.9943
Zero-point vibrational energy (Hartree): 0.103788
Internal energy at 0 K (Hartree): -429.067267
Internal energy at 298.15 K (Hartree): -429.059957
Enthalpy at 298.15 K (Hartree): -429.059013
Free energy at 298.15 K (Hartree): -429.09956
Heat capacity at 298.15 K (cal/mol K): 26.554
Atomization energy at 0 K (kcal/mol): -1417.862233081
Atomization energy at 298.15 K (kcal/mol): -1425.717390743
Atomization enthalpy at 298.15 K (kcal/mol): -1433.421318736
Atomization free energy at 298.15 K (kcal/mol): -1321.014376548