Molecule SMILES: C#CCCNCC#N
Rotational constants A, B, C (GHz): 14.1043, 0.63186, 0.61259
Dipole moment mu (Debye): 3.5719
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1697.8147
Zero-point vibrational energy (Hartree): 0.129195
Internal energy at 0 K (Hartree): -342.748777
Internal energy at 298.15 K (Hartree): -342.739721
Enthalpy at 298.15 K (Hartree): -342.738777
Free energy at 298.15 K (Hartree): -342.783319
Heat capacity at 298.15 K (cal/mol K): 31.092
Atomization energy at 0 K (kcal/mol): -1567.667456651
Atomization energy at 298.15 K (kcal/mol): -1576.205344105
Atomization enthalpy at 298.15 K (kcal/mol): -1585.095891617
Atomization free energy at 298.15 K (kcal/mol): -1462.2258643631