Molecule SMILES: N=C1C=CON=C1C#N
Rotational constants A, B, C (GHz): 3.0708, 1.5604, 1.03465
Dipole moment mu (Debye): 4.1243
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0985
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1034.1513
Zero-point vibrational energy (Hartree): 0.078607
Internal energy at 0 K (Hartree): -431.644001
Internal energy at 298.15 K (Hartree): -431.636965
Enthalpy at 298.15 K (Hartree): -431.636021
Free energy at 298.15 K (Hartree): -431.67581
Heat capacity at 298.15 K (cal/mol K): 25.927
Atomization energy at 0 K (kcal/mol): -1313.47673844
Atomization energy at 298.15 K (kcal/mol): -1319.727355589
Atomization enthalpy at 298.15 K (kcal/mol): -1326.2452915721
Atomization free energy at 298.15 K (kcal/mol): -1230.056319489