Molecule SMILES: OC1=CC(=O)NC(=N)O1
Rotational constants A, B, C (GHz): 2.1144, 1.87902, 0.99489
Dipole moment mu (Debye): 4.3178
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1076.3936
Zero-point vibrational energy (Hartree): 0.090382
Internal energy at 0 K (Hartree): -489.953095
Internal energy at 298.15 K (Hartree): -489.945696
Enthalpy at 298.15 K (Hartree): -489.944752
Free energy at 298.15 K (Hartree): -489.985209
Heat capacity at 298.15 K (cal/mol K): 27.92
Atomization energy at 0 K (kcal/mol): -1382.6884711041
Atomization energy at 298.15 K (kcal/mol): -1389.599227721
Atomization enthalpy at 298.15 K (kcal/mol): -1396.710159709
Atomization free energy at 298.15 K (kcal/mol): -1292.570021087