Molecule SMILES: N=C1C=CON=C1C#C
Rotational constants A, B, C (GHz): 3.07005, 1.54628, 1.02834
Dipole moment mu (Debye): 2.5374
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1062.9248
Zero-point vibrational energy (Hartree): 0.088939
Internal energy at 0 K (Hartree): -415.542383
Internal energy at 298.15 K (Hartree): -415.534976
Enthalpy at 298.15 K (Hartree): -415.534032
Free energy at 298.15 K (Hartree): -415.57442
Heat capacity at 298.15 K (cal/mol K): 27.979
Atomization energy at 0 K (kcal/mol): -1398.314700222
Atomization energy at 298.15 K (kcal/mol): -1405.221691785
Atomization enthalpy at 298.15 K (kcal/mol): -1412.332623773
Atomization free energy at 298.15 K (kcal/mol): -1308.659979356