Molecule SMILES: OC1=NC=C(O)C(=N)O1
Rotational constants A, B, C (GHz): 3.26131, 1.45811, 1.00761
Dipole moment mu (Debye): 3.0038
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1067.1298
Zero-point vibrational energy (Hartree): 0.090121
Internal energy at 0 K (Hartree): -489.919514
Internal energy at 298.15 K (Hartree): -489.912162
Enthalpy at 298.15 K (Hartree): -489.911218
Free energy at 298.15 K (Hartree): -489.951326
Heat capacity at 298.15 K (cal/mol K): 28.068
Atomization energy at 0 K (kcal/mol): -1361.6160913751
Atomization energy at 298.15 K (kcal/mol): -1368.5563409151
Atomization enthalpy at 298.15 K (kcal/mol): -1375.6672729031
Atomization free energy at 298.15 K (kcal/mol): -1271.30813364