Molecule SMILES: CC1C(NC1C#N)C#C
Rotational constants A, B, C (GHz): 3.53968, 1.04247, 0.89691
Dipole moment mu (Debye): 4.2169
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1287.391
Zero-point vibrational energy (Hartree): 0.135146
Internal energy at 0 K (Hartree): -380.826693
Internal energy at 298.15 K (Hartree): -380.817646
Enthalpy at 298.15 K (Hartree): -380.816702
Free energy at 298.15 K (Hartree): -380.860698
Heat capacity at 298.15 K (cal/mol K): 33.14
Atomization energy at 0 K (kcal/mol): -1712.712396947
Atomization energy at 298.15 K (kcal/mol): -1722.1451122351
Atomization enthalpy at 298.15 K (kcal/mol): -1731.628028243
Atomization free energy at 298.15 K (kcal/mol): -1597.8067139211