Molecule SMILES: NCC(NCC#C)C#N
Rotational constants A, B, C (GHz): 2.09909, 0.98314, 0.69991
Dipole moment mu (Debye): 4.7352
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1572.5666
Zero-point vibrational energy (Hartree): 0.146596
Internal energy at 0 K (Hartree): -398.081742
Internal energy at 298.15 K (Hartree): -398.071542
Enthalpy at 298.15 K (Hartree): -398.070598
Free energy at 298.15 K (Hartree): -398.117634
Heat capacity at 298.15 K (cal/mol K): 36.05
Atomization energy at 0 K (kcal/mol): -1723.81114863
Atomization energy at 298.15 K (kcal/mol): -1733.4082712761
Atomization enthalpy at 298.15 K (kcal/mol): -1743.484183289
Atomization free energy at 298.15 K (kcal/mol): -1603.095987282