Molecule SMILES: OC1=CC(=N)NN=C1O
Rotational constants A, B, C (GHz): 3.21909, 1.42163, 0.98613
Dipole moment mu (Debye): 4.1928
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 1101.5878
Zero-point vibrational energy (Hartree): 0.102482
Internal energy at 0 K (Hartree): -470.022291
Internal energy at 298.15 K (Hartree): -470.014658
Enthalpy at 298.15 K (Hartree): -470.013714
Free energy at 298.15 K (Hartree): -470.054195
Heat capacity at 298.15 K (cal/mol K): 29.724
Atomization energy at 0 K (kcal/mol): -1413.838645373
Atomization energy at 298.15 K (kcal/mol): -1421.491117628
Atomization enthalpy at 298.15 K (kcal/mol): -1429.1950456211
Atomization free energy at 298.15 K (kcal/mol): -1316.850854333