Molecule SMILES: OC1=NNC=C1OC=N
Rotational constants A, B, C (GHz): 3.59588, 1.17871, 0.90898
Dipole moment mu (Debye): 3.7127
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1195.3248
Zero-point vibrational energy (Hartree): 0.101713
Internal energy at 0 K (Hartree): -470.007576
Internal energy at 298.15 K (Hartree): -469.999432
Enthalpy at 298.15 K (Hartree): -469.998487
Free energy at 298.15 K (Hartree): -470.041105
Heat capacity at 298.15 K (cal/mol K): 29.271
Atomization energy at 0 K (kcal/mol): -1404.604850438
Atomization energy at 298.15 K (kcal/mol): -1411.9366655941
Atomization enthalpy at 298.15 K (kcal/mol): -1419.639966078
Atomization free energy at 298.15 K (kcal/mol): -1308.636761523