Molecule SMILES: OC1=C(OC=N)C=NN1
Rotational constants A, B, C (GHz): 3.36807, 1.44655, 1.01194
Dipole moment mu (Debye): 3.6787
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1075.9944
Zero-point vibrational energy (Hartree): 0.102879
Internal energy at 0 K (Hartree): -470.019606
Internal energy at 298.15 K (Hartree): -470.012282
Enthalpy at 298.15 K (Hartree): -470.011338
Free energy at 298.15 K (Hartree): -470.052365
Heat capacity at 298.15 K (cal/mol K): 27.369
Atomization energy at 0 K (kcal/mol): -1412.1537837081
Atomization energy at 298.15 K (kcal/mol): -1420.000156244
Atomization enthalpy at 298.15 K (kcal/mol): -1427.704084237
Atomization free energy at 298.15 K (kcal/mol): -1315.702512863