Molecule SMILES: C#CC#CCCO
Rotational constants A, B, C (GHz): 20.36739, 0.83103, 0.80646
Dipole moment mu (Debye): 1.5608
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1316.7682
Zero-point vibrational energy (Hartree): 0.099537
Internal energy at 0 K (Hartree): -307.259167
Internal energy at 298.15 K (Hartree): -307.251131
Enthalpy at 298.15 K (Hartree): -307.250187
Free energy at 298.15 K (Hartree): -307.291521
Heat capacity at 298.15 K (cal/mol K): 27.659
Atomization energy at 0 K (kcal/mol): -1325.498555862
Atomization energy at 298.15 K (kcal/mol): -1332.010844264
Atomization enthalpy at 298.15 K (kcal/mol): -1339.12303127
Atomization free energy at 298.15 K (kcal/mol): -1241.542244225