Molecule SMILES: CC#CC#CC#CCO
Rotational constants A, B, C (GHz): 21.12171, 0.36261, 0.35809
Dipole moment mu (Debye): 1.2051
Isotropic polarizability alpha (Bohr^3): 119.55
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 2916.3291
Zero-point vibrational energy (Hartree): 0.110031
Internal energy at 0 K (Hartree): -383.420828
Internal energy at 298.15 K (Hartree): -383.410414
Enthalpy at 298.15 K (Hartree): -383.409469
Free energy at 298.15 K (Hartree): -383.460273
Heat capacity at 298.15 K (cal/mol K): 33.981
Atomization energy at 0 K (kcal/mol): -1619.246186415
Atomization energy at 298.15 K (kcal/mol): -1626.0446189211
Atomization enthalpy at 298.15 K (kcal/mol): -1634.34091541
Atomization free energy at 298.15 K (kcal/mol): -1521.485304287