Molecule SMILES: CCC#CCCCC#C
Rotational constants A, B, C (GHz): 5.52784, 0.4358, 0.42014
Dipole moment mu (Debye): 0.7243
Isotropic polarizability alpha (Bohr^3): 95.55
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 2613.2112
Zero-point vibrational energy (Hartree): 0.179427
Internal energy at 0 K (Hartree): -349.906546
Internal energy at 298.15 K (Hartree): -349.895319
Enthalpy at 298.15 K (Hartree): -349.894374
Free energy at 298.15 K (Hartree): -349.945881
Heat capacity at 298.15 K (cal/mol K): 38.877
Atomization energy at 0 K (kcal/mol): -2059.686595898
Atomization energy at 298.15 K (kcal/mol): -2071.30680756
Atomization enthalpy at 298.15 K (kcal/mol): -2083.161080079
Atomization free energy at 298.15 K (kcal/mol): -1921.999826136