Molecule SMILES: CCC#CCCC#N
Rotational constants A, B, C (GHz): 13.58699, 0.57665, 0.56082
Dipole moment mu (Debye): 4.3778
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1920.9299
Zero-point vibrational energy (Hartree): 0.140837
Internal energy at 0 K (Hartree): -326.726183
Internal energy at 298.15 K (Hartree): -326.716654
Enthalpy at 298.15 K (Hartree): -326.71571
Free energy at 298.15 K (Hartree): -326.763418
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -1702.093689649
Atomization energy at 298.15 K (kcal/mol): -1711.2239455991
Atomization enthalpy at 298.15 K (kcal/mol): -1720.707489116
Atomization free energy at 298.15 K (kcal/mol): -1591.9646051311