Molecule SMILES: CC#CCC#CCCO
Rotational constants A, B, C (GHz): 3.51181, 0.47505, 0.4319
Dipole moment mu (Debye): 1.5551
Isotropic polarizability alpha (Bohr^3): 89.06
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 2505.1167
Zero-point vibrational energy (Hartree): 0.155817
Internal energy at 0 K (Hartree): -385.833407
Internal energy at 298.15 K (Hartree): -385.821894
Enthalpy at 298.15 K (Hartree): -385.82095
Free energy at 298.15 K (Hartree): -385.875081
Heat capacity at 298.15 K (cal/mol K): 37.77
Atomization energy at 0 K (kcal/mol): -1877.4579822981
Atomization energy at 298.15 K (kcal/mol): -1887.1209933891
Atomization enthalpy at 298.15 K (kcal/mol): -1897.789901407
Atomization free energy at 298.15 K (kcal/mol): -1754.3538941871