Molecule SMILES: c1ncnc(n1)NC=N
Rotational constants A, B, C (GHz): 5.70115, 1.00012, 0.85086
Dipole moment mu (Debye): 0.9494
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1263.6504
Zero-point vibrational energy (Hartree): 0.105071
Internal energy at 0 K (Hartree): -429.114851
Internal energy at 298.15 K (Hartree): -429.107687
Enthalpy at 298.15 K (Hartree): -429.106743
Free energy at 298.15 K (Hartree): -429.146969
Heat capacity at 298.15 K (cal/mol K): 25.955
Atomization energy at 0 K (kcal/mol): -1447.721621337
Atomization energy at 298.15 K (kcal/mol): -1455.668395313
Atomization enthalpy at 298.15 K (kcal/mol): -1463.372323306
Atomization free energy at 298.15 K (kcal/mol): -1350.763950729