Molecule SMILES: NC1=NNC(=N)C=C1O
Rotational constants A, B, C (GHz): 3.18159, 1.4157, 0.98072
Dipole moment mu (Debye): 3.0248
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.1859
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1535
Electronic spatial extent r2 (Bohr^2): 1125.85
Zero-point vibrational energy (Hartree): 0.114794
Internal energy at 0 K (Hartree): -450.141339
Internal energy at 298.15 K (Hartree): -450.133429
Enthalpy at 298.15 K (Hartree): -450.132485
Free energy at 298.15 K (Hartree): -450.17339
Heat capacity at 298.15 K (cal/mol K): 31.098
Atomization energy at 0 K (kcal/mol): -1476.27139831
Atomization energy at 298.15 K (kcal/mol): -1484.638603316
Atomization enthalpy at 298.15 K (kcal/mol): -1492.935527314
Atomization free energy at 298.15 K (kcal/mol): -1372.63828696