Molecule SMILES: CCNC(CC#C)C#N
Rotational constants A, B, C (GHz): 1.6732, 1.22304, 0.738
Dipole moment mu (Debye): 3.9818
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1529.6212
Zero-point vibrational energy (Hartree): 0.157163
Internal energy at 0 K (Hartree): -382.041659
Internal energy at 298.15 K (Hartree): -382.031289
Enthalpy at 298.15 K (Hartree): -382.030345
Free energy at 298.15 K (Hartree): -382.077755
Heat capacity at 298.15 K (cal/mol K): 36.662
Atomization energy at 0 K (kcal/mol): -1847.262876727
Atomization energy at 298.15 K (kcal/mol): -1857.6425030961
Atomization enthalpy at 298.15 K (kcal/mol): -1868.311411114
Atomization free energy at 298.15 K (kcal/mol): -1720.2983532481