Molecule SMILES: OC1=CN=C(O)C(=N)O1
Rotational constants A, B, C (GHz): 3.20708, 1.47092, 1.00841
Dipole moment mu (Debye): 2.3655
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1586
Electronic spatial extent r2 (Bohr^2): 1066.2661
Zero-point vibrational energy (Hartree): 0.089413
Internal energy at 0 K (Hartree): -489.911729
Internal energy at 298.15 K (Hartree): -489.904191
Enthalpy at 298.15 K (Hartree): -489.903247
Free energy at 298.15 K (Hartree): -489.943792
Heat capacity at 298.15 K (cal/mol K): 28.537
Atomization energy at 0 K (kcal/mol): -1356.73093381
Atomization energy at 298.15 K (kcal/mol): -1363.5544666761
Atomization enthalpy at 298.15 K (kcal/mol): -1370.6653986641
Atomization free energy at 298.15 K (kcal/mol): -1266.580480834