Molecule SMILES: OC1=NNC=C1C1CN1
Rotational constants A, B, C (GHz): 3.32593, 1.36986, 1.04307
Dipole moment mu (Debye): 2.8448
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1107.7497
Zero-point vibrational energy (Hartree): 0.127104
Internal energy at 0 K (Hartree): -434.057961
Internal energy at 298.15 K (Hartree): -434.050203
Enthalpy at 298.15 K (Hartree): -434.049259
Free energy at 298.15 K (Hartree): -434.090455
Heat capacity at 298.15 K (cal/mol K): 29.468
Atomization energy at 0 K (kcal/mol): -1572.555124252
Atomization energy at 298.15 K (kcal/mol): -1581.906890879
Atomization enthalpy at 298.15 K (kcal/mol): -1590.796810882
Atomization free energy at 298.15 K (kcal/mol): -1462.822625422