Molecule SMILES: c1c(nc(o1)N)C(=N)N
Rotational constants A, B, C (GHz): 4.24679, 1.10103, 0.87807
Dipole moment mu (Debye): 4.4054
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1242.8984
Zero-point vibrational energy (Hartree): 0.114787
Internal energy at 0 K (Hartree): -450.17208
Internal energy at 298.15 K (Hartree): -450.163894
Enthalpy at 298.15 K (Hartree): -450.16295
Free energy at 298.15 K (Hartree): -450.205107
Heat capacity at 298.15 K (cal/mol K): 31.021
Atomization energy at 0 K (kcal/mol): -1495.561652479
Atomization energy at 298.15 K (kcal/mol): -1503.755665001
Atomization enthalpy at 298.15 K (kcal/mol): -1512.052588999
Atomization free energy at 298.15 K (kcal/mol): -1392.540989913