Molecule SMILES: OC1=CC(=N)N=C(O)N1
Rotational constants A, B, C (GHz): 2.03377, 1.87817, 0.97644
Dipole moment mu (Debye): 4.3624
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1108.4711
Zero-point vibrational energy (Hartree): 0.103043
Internal energy at 0 K (Hartree): -470.060082
Internal energy at 298.15 K (Hartree): -470.052466
Enthalpy at 298.15 K (Hartree): -470.051522
Free energy at 298.15 K (Hartree): -470.092103
Heat capacity at 298.15 K (cal/mol K): 29.371
Atomization energy at 0 K (kcal/mol): -1437.5528379921
Atomization energy at 298.15 K (kcal/mol): -1445.2159779
Atomization enthalpy at 298.15 K (kcal/mol): -1452.919905893
Atomization free energy at 298.15 K (kcal/mol): -1340.638465505