Molecule SMILES: NC1CN=COC1C#N
Rotational constants A, B, C (GHz): 2.17294, 1.73949, 1.27822
Dipole moment mu (Debye): 3.2993
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1017.9457
Zero-point vibrational energy (Hartree): 0.126342
Internal energy at 0 K (Hartree): -434.076466
Internal energy at 298.15 K (Hartree): -434.068334
Enthalpy at 298.15 K (Hartree): -434.06739
Free energy at 298.15 K (Hartree): -434.109275
Heat capacity at 298.15 K (cal/mol K): 30.013
Atomization energy at 0 K (kcal/mol): -1584.167178297
Atomization energy at 298.15 K (kcal/mol): -1593.284256558
Atomization enthalpy at 298.15 K (kcal/mol): -1602.174176561
Atomization free energy at 298.15 K (kcal/mol): -1474.632344802