Molecule SMILES: OC1CNC=NC1C#N
Rotational constants A, B, C (GHz): 2.18339, 1.72601, 1.2504
Dipole moment mu (Debye): 5.2528
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1024.102
Zero-point vibrational energy (Hartree): 0.126021
Internal energy at 0 K (Hartree): -434.082398
Internal energy at 298.15 K (Hartree): -434.073941
Enthalpy at 298.15 K (Hartree): -434.072997
Free energy at 298.15 K (Hartree): -434.115614
Heat capacity at 298.15 K (cal/mol K): 30.766
Atomization energy at 0 K (kcal/mol): -1587.889561685
Atomization energy at 298.15 K (kcal/mol): -1596.802699521
Atomization enthalpy at 298.15 K (kcal/mol): -1605.692619524
Atomization free energy at 298.15 K (kcal/mol): -1478.610124353