Molecule SMILES: c1c(c(n[nH]1)N)NC=N
Rotational constants A, B, C (GHz): 3.14917, 1.27695, 0.9119
Dipole moment mu (Debye): 1.4696
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.1909
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1213.5349
Zero-point vibrational energy (Hartree): 0.127552
Internal energy at 0 K (Hartree): -430.265002
Internal energy at 298.15 K (Hartree): -430.256598
Enthalpy at 298.15 K (Hartree): -430.255654
Free energy at 298.15 K (Hartree): -430.298152
Heat capacity at 298.15 K (cal/mol K): 31.232
Atomization energy at 0 K (kcal/mol): -1541.600105282
Atomization energy at 298.15 K (kcal/mol): -1550.545873586
Atomization enthalpy at 298.15 K (kcal/mol): -1559.435793589
Atomization free energy at 298.15 K (kcal/mol): -1431.91906219