Molecule SMILES: c1c(onc1N)C(=N)N
Rotational constants A, B, C (GHz): 4.56323, 1.05535, 0.86039
Dipole moment mu (Debye): 2.6238
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1268.5018
Zero-point vibrational energy (Hartree): 0.114153
Internal energy at 0 K (Hartree): -450.130652
Internal energy at 298.15 K (Hartree): -450.122358
Enthalpy at 298.15 K (Hartree): -450.121414
Free energy at 298.15 K (Hartree): -450.164058
Heat capacity at 298.15 K (cal/mol K): 31.228
Atomization energy at 0 K (kcal/mol): -1469.565209627
Atomization energy at 298.15 K (kcal/mol): -1477.691451177
Atomization enthalpy at 298.15 K (kcal/mol): -1485.988375175
Atomization free energy at 298.15 K (kcal/mol): -1366.782372972