Molecule SMILES: c1c(onc1NC=N)N
Rotational constants A, B, C (GHz): 4.02969, 1.06496, 0.84298
Dipole moment mu (Debye): 1.8055
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1287.1256
Zero-point vibrational energy (Hartree): 0.114461
Internal energy at 0 K (Hartree): -450.126059
Internal energy at 298.15 K (Hartree): -450.117929
Enthalpy at 298.15 K (Hartree): -450.116984
Free energy at 298.15 K (Hartree): -450.159007
Heat capacity at 298.15 K (cal/mol K): 30.293
Atomization energy at 0 K (kcal/mol): -1466.68306079
Atomization energy at 298.15 K (kcal/mol): -1474.912213816
Atomization enthalpy at 298.15 K (kcal/mol): -1483.208510305
Atomization free energy at 298.15 K (kcal/mol): -1363.612825013