Molecule SMILES: NC1=CC(=N)NN=C1O
Rotational constants A, B, C (GHz): 3.18381, 1.41843, 0.98187
Dipole moment mu (Debye): 3.6088
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.1884
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 1123.5309
Zero-point vibrational energy (Hartree): 0.114826
Internal energy at 0 K (Hartree): -450.146227
Internal energy at 298.15 K (Hartree): -450.138305
Enthalpy at 298.15 K (Hartree): -450.137361
Free energy at 298.15 K (Hartree): -450.178275
Heat capacity at 298.15 K (cal/mol K): 31.222
Atomization energy at 0 K (kcal/mol): -1479.338662302
Atomization energy at 298.15 K (kcal/mol): -1487.6983372
Atomization enthalpy at 298.15 K (kcal/mol): -1495.995261198
Atomization free energy at 298.15 K (kcal/mol): -1375.703668425