Molecule SMILES: N#CCC1C=CC2CN12
Rotational constants A, B, C (GHz): 3.86841, 1.16809, 0.98962
Dipole moment mu (Debye): 5.19
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1174.9012
Zero-point vibrational energy (Hartree): 0.1375
Internal energy at 0 K (Hartree): -380.859869
Internal energy at 298.15 K (Hartree): -380.852248
Enthalpy at 298.15 K (Hartree): -380.851304
Free energy at 298.15 K (Hartree): -380.892472
Heat capacity at 298.15 K (cal/mol K): 29.131
Atomization energy at 0 K (kcal/mol): -1733.530635531
Atomization energy at 298.15 K (kcal/mol): -1743.858178653
Atomization enthalpy at 298.15 K (kcal/mol): -1753.341094661
Atomization free energy at 298.15 K (kcal/mol): -1617.745184887