Molecule SMILES: C#CCCCC(=O)C#C
Rotational constants A, B, C (GHz): 6.19692, 0.5793, 0.53496
Dipole moment mu (Debye): 2.9892
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1948.1815
Zero-point vibrational energy (Hartree): 0.131469
Internal energy at 0 K (Hartree): -384.637991
Internal energy at 298.15 K (Hartree): -384.627773
Enthalpy at 298.15 K (Hartree): -384.626828
Free energy at 298.15 K (Hartree): -384.674566
Heat capacity at 298.15 K (cal/mol K): 35.662
Atomization energy at 0 K (kcal/mol): -1755.175303468
Atomization energy at 298.15 K (kcal/mol): -1763.8738332261
Atomization enthalpy at 298.15 K (kcal/mol): -1773.356121725
Atomization free energy at 298.15 K (kcal/mol): -1642.2425087381