Molecule SMILES: OC1=CN(C=O)C(=N)O1
Rotational constants A, B, C (GHz): 3.7921, 1.24373, 0.93656
Dipole moment mu (Debye): 5.0545
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1133.3203
Zero-point vibrational energy (Hartree): 0.088156
Internal energy at 0 K (Hartree): -489.913604
Internal energy at 298.15 K (Hartree): -489.905499
Enthalpy at 298.15 K (Hartree): -489.904555
Free energy at 298.15 K (Hartree): -489.946686
Heat capacity at 298.15 K (cal/mol K): 28.887
Atomization energy at 0 K (kcal/mol): -1357.9075131851
Atomization energy at 298.15 K (kcal/mol): -1364.375248448
Atomization enthalpy at 298.15 K (kcal/mol): -1371.4861804361
Atomization free energy at 298.15 K (kcal/mol): -1268.39649188