Molecule SMILES: CC(NCCC#N)C#C
Rotational constants A, B, C (GHz): 4.90497, 0.59564, 0.54562
Dipole moment mu (Debye): 3.784
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1943.6895
Zero-point vibrational energy (Hartree): 0.157136
Internal energy at 0 K (Hartree): -382.040409
Internal energy at 298.15 K (Hartree): -382.029982
Enthalpy at 298.15 K (Hartree): -382.029037
Free energy at 298.15 K (Hartree): -382.076847
Heat capacity at 298.15 K (cal/mol K): 36.795
Atomization energy at 0 K (kcal/mol): -1846.478490477
Atomization energy at 298.15 K (kcal/mol): -1856.8223488331
Atomization enthalpy at 298.15 K (kcal/mol): -1867.490629342
Atomization free energy at 298.15 K (kcal/mol): -1719.728575076