Molecule SMILES: c1nc(c(o1)N)NC=N
Rotational constants A, B, C (GHz): 3.2427, 1.41178, 1.00063
Dipole moment mu (Debye): 1.5042
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.1777
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1111.5489
Zero-point vibrational energy (Hartree): 0.115241
Internal energy at 0 K (Hartree): -450.159038
Internal energy at 298.15 K (Hartree): -450.151246
Enthalpy at 298.15 K (Hartree): -450.150302
Free energy at 298.15 K (Hartree): -450.191627
Heat capacity at 298.15 K (cal/mol K): 29.421
Atomization energy at 0 K (kcal/mol): -1487.377680101
Atomization energy at 298.15 K (kcal/mol): -1495.818931169
Atomization enthalpy at 298.15 K (kcal/mol): -1504.115855167
Atomization free energy at 298.15 K (kcal/mol): -1384.082168593