Molecule SMILES: C#CCCC#CCC#N
Rotational constants A, B, C (GHz): 5.46716, 0.50459, 0.4713
Dipole moment mu (Debye): 3.673
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 2191.659
Zero-point vibrational energy (Hartree): 0.121695
Internal energy at 0 K (Hartree): -363.564526
Internal energy at 298.15 K (Hartree): -363.554466
Enthalpy at 298.15 K (Hartree): -363.553522
Free energy at 298.15 K (Hartree): -363.603254
Heat capacity at 298.15 K (cal/mol K): 34.161
Atomization energy at 0 K (kcal/mol): -1697.1470362021
Atomization energy at 298.15 K (kcal/mol): -1705.0561596381
Atomization enthalpy at 298.15 K (kcal/mol): -1713.946079641
Atomization free energy at 298.15 K (kcal/mol): -1592.1986659881