Molecule SMILES: C#CCCN=C(C#N)N
Rotational constants A, B, C (GHz): 5.96905, 0.65299, 0.62195
Dipole moment mu (Debye): 4.508
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1713.7503
Zero-point vibrational energy (Hartree): 0.122431
Internal energy at 0 K (Hartree): -396.903722
Internal energy at 298.15 K (Hartree): -396.893909
Enthalpy at 298.15 K (Hartree): -396.892965
Free energy at 298.15 K (Hartree): -396.93937
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -1612.444616364
Atomization energy at 298.15 K (kcal/mol): -1620.507479505
Atomization enthalpy at 298.15 K (kcal/mol): -1629.397399508
Atomization free energy at 298.15 K (kcal/mol): -1504.947304592