Molecule SMILES: c1[nH]c2c(n1)NC=NC2
Rotational constants A, B, C (GHz): 3.79444, 1.65209, 1.16149
Dipole moment mu (Debye): 2.1717
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 977.7085
Zero-point vibrational energy (Hartree): 0.117641
Internal energy at 0 K (Hartree): -413.037192
Internal energy at 298.15 K (Hartree): -413.030434
Enthalpy at 298.15 K (Hartree): -413.02949
Free energy at 298.15 K (Hartree): -413.068419
Heat capacity at 298.15 K (cal/mol K): 26.232
Atomization energy at 0 K (kcal/mol): -1547.59407125
Atomization energy at 298.15 K (kcal/mol): -1556.684794133
Atomization enthalpy at 298.15 K (kcal/mol): -1564.981718131
Atomization free energy at 298.15 K (kcal/mol): -1443.699916156