Molecule SMILES: OC1=NNC(=C1)C1CN1
Rotational constants A, B, C (GHz): 4.60217, 0.9898, 0.86547
Dipole moment mu (Debye): 1.2133
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1294.3462
Zero-point vibrational energy (Hartree): 0.126766
Internal energy at 0 K (Hartree): -434.058725
Internal energy at 298.15 K (Hartree): -434.050868
Enthalpy at 298.15 K (Hartree): -434.049923
Free energy at 298.15 K (Hartree): -434.091923
Heat capacity at 298.15 K (cal/mol K): 29.507
Atomization energy at 0 K (kcal/mol): -1573.034541128
Atomization energy at 298.15 K (kcal/mol): -1582.324184364
Atomization enthalpy at 298.15 K (kcal/mol): -1591.213476858
Atomization free energy at 298.15 K (kcal/mol): -1463.743808634