Molecule SMILES: OC1=NNN=C1C1CN1
Rotational constants A, B, C (GHz): 3.21114, 1.31363, 0.99844
Dipole moment mu (Debye): 2.4977
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1136.528
Zero-point vibrational energy (Hartree): 0.115402
Internal energy at 0 K (Hartree): -450.099548
Internal energy at 298.15 K (Hartree): -450.091878
Enthalpy at 298.15 K (Hartree): -450.090934
Free energy at 298.15 K (Hartree): -450.132343
Heat capacity at 298.15 K (cal/mol K): 28.295
Atomization energy at 0 K (kcal/mol): -1450.047169691
Atomization energy at 298.15 K (kcal/mol): -1458.564976857
Atomization enthalpy at 298.15 K (kcal/mol): -1466.861900855
Atomization free energy at 298.15 K (kcal/mol): -1346.880925037