Molecule SMILES: OC1CNC2=NNC=C12
Rotational constants A, B, C (GHz): 3.10833, 1.59528, 1.09879
Dipole moment mu (Debye): 1.7044
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1045.1569
Zero-point vibrational energy (Hartree): 0.127983
Internal energy at 0 K (Hartree): -434.070151
Internal energy at 298.15 K (Hartree): -434.062757
Enthalpy at 298.15 K (Hartree): -434.061813
Free energy at 298.15 K (Hartree): -434.10196
Heat capacity at 298.15 K (cal/mol K): 28.657
Atomization energy at 0 K (kcal/mol): -1580.204458962
Atomization energy at 298.15 K (kcal/mol): -1589.784638865
Atomization enthalpy at 298.15 K (kcal/mol): -1598.674558868
Atomization free energy at 298.15 K (kcal/mol): -1470.042116467