Molecule SMILES: OC1=CN=COC1=N
Rotational constants A, B, C (GHz): 3.39591, 2.43221, 1.41719
Dipole moment mu (Debye): 1.6849
Isotropic polarizability alpha (Bohr^3): 61.64
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 789.3169
Zero-point vibrational energy (Hartree): 0.08534
Internal energy at 0 K (Hartree): -414.682887
Internal energy at 298.15 K (Hartree): -414.67656
Enthalpy at 298.15 K (Hartree): -414.675616
Free energy at 298.15 K (Hartree): -414.713342
Heat capacity at 298.15 K (cal/mol K): 23.943
Atomization energy at 0 K (kcal/mol): -1253.654422943
Atomization energy at 298.15 K (kcal/mol): -1260.349316464
Atomization enthalpy at 298.15 K (kcal/mol): -1266.867879956
Atomization free energy at 298.15 K (kcal/mol): -1171.878077572