Molecule SMILES: c1c2c(n[nH]1)NC=NC2
Rotational constants A, B, C (GHz): 3.82766, 1.62072, 1.14887
Dipole moment mu (Debye): 2.3059
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 985.4958
Zero-point vibrational energy (Hartree): 0.117603
Internal energy at 0 K (Hartree): -413.021801
Internal energy at 298.15 K (Hartree): -413.014977
Enthalpy at 298.15 K (Hartree): -413.014033
Free energy at 298.15 K (Hartree): -413.053173
Heat capacity at 298.15 K (cal/mol K): 26.434
Atomization energy at 0 K (kcal/mol): -1537.936080231
Atomization energy at 298.15 K (kcal/mol): -1546.98538752
Atomization enthalpy at 298.15 K (kcal/mol): -1555.282311518
Atomization free energy at 298.15 K (kcal/mol): -1434.132913942