Molecule SMILES: OC1=NON=C1OC=N
Rotational constants A, B, C (GHz): 3.59783, 1.14477, 0.87011
Dipole moment mu (Debye): 0.8161
Isotropic polarizability alpha (Bohr^3): 60.52
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1206.1778
Zero-point vibrational energy (Hartree): 0.076676
Internal energy at 0 K (Hartree): -505.883631
Internal energy at 298.15 K (Hartree): -505.875926
Enthalpy at 298.15 K (Hartree): -505.874982
Free energy at 298.15 K (Hartree): -505.917126
Heat capacity at 298.15 K (cal/mol K): 26.935
Atomization energy at 0 K (kcal/mol): -1190.495014584
Atomization energy at 298.15 K (kcal/mol): -1196.324573194
Atomization enthalpy at 298.15 K (kcal/mol): -1202.842509177
Atomization free energy at 298.15 K (kcal/mol): -1107.620528463