Molecule SMILES: C#CCCCC#CC#N
Rotational constants A, B, C (GHz): 6.65989, 0.45963, 0.4334
Dipole moment mu (Debye): 4.9943
Isotropic polarizability alpha (Bohr^3): 90.67
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 2329.9221
Zero-point vibrational energy (Hartree): 0.122205
Internal energy at 0 K (Hartree): -363.572442
Internal energy at 298.15 K (Hartree): -363.562661
Enthalpy at 298.15 K (Hartree): -363.561717
Free energy at 298.15 K (Hartree): -363.608435
Heat capacity at 298.15 K (cal/mol K): 33.835
Atomization energy at 0 K (kcal/mol): -1702.1143974461
Atomization energy at 298.15 K (kcal/mol): -1710.1985958931
Atomization enthalpy at 298.15 K (kcal/mol): -1719.088515896
Atomization free energy at 298.15 K (kcal/mol): -1595.4497901171