Molecule SMILES: OC1=CC(=NN1)C1CN1
Rotational constants A, B, C (GHz): 5.80072, 0.94097, 0.8591
Dipole moment mu (Debye): 3.8709
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1304.2085
Zero-point vibrational energy (Hartree): 0.126614
Internal energy at 0 K (Hartree): -434.056138
Internal energy at 298.15 K (Hartree): -434.048188
Enthalpy at 298.15 K (Hartree): -434.047244
Free energy at 298.15 K (Hartree): -434.089127
Heat capacity at 298.15 K (cal/mol K): 29.692
Atomization energy at 0 K (kcal/mol): -1571.411175345
Atomization energy at 298.15 K (kcal/mol): -1580.642460244
Atomization enthalpy at 298.15 K (kcal/mol): -1589.532380247
Atomization free energy at 298.15 K (kcal/mol): -1461.98929347