Molecule SMILES: C#CCC#CCC#N
Rotational constants A, B, C (GHz): 8.02637, 0.69781, 0.67579
Dipole moment mu (Debye): 3.5743
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1568.6047
Zero-point vibrational energy (Hartree): 0.093128
Internal energy at 0 K (Hartree): -324.270309
Internal energy at 298.15 K (Hartree): -324.261609
Enthalpy at 298.15 K (Hartree): -324.260664
Free energy at 298.15 K (Hartree): -324.306019
Heat capacity at 298.15 K (cal/mol K): 29.336
Atomization energy at 0 K (kcal/mol): -1416.713891611
Atomization energy at 298.15 K (kcal/mol): -1422.8101415461
Atomization enthalpy at 298.15 K (kcal/mol): -1429.921073534
Atomization free energy at 298.15 K (kcal/mol): -1332.369779412