Molecule SMILES: C#CCNCCC#N
Rotational constants A, B, C (GHz): 4.85444, 0.82859, 0.73866
Dipole moment mu (Debye): 3.9663
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1455.7915
Zero-point vibrational energy (Hartree): 0.1296
Internal energy at 0 K (Hartree): -342.75159
Internal energy at 298.15 K (Hartree): -342.74265
Enthalpy at 298.15 K (Hartree): -342.741706
Free energy at 298.15 K (Hartree): -342.78619
Heat capacity at 298.15 K (cal/mol K): 30.985
Atomization energy at 0 K (kcal/mol): -1569.432639468
Atomization energy at 298.15 K (kcal/mol): -1578.0433179661
Atomization enthalpy at 298.15 K (kcal/mol): -1586.933865478
Atomization free energy at 298.15 K (kcal/mol): -1464.027442702