Molecule SMILES: CCCC(C#C)C(C)O
Rotational constants A, B, C (GHz): 2.40458, 0.90759, 0.77619
Dipole moment mu (Debye): 1.2353
Isotropic polarizability alpha (Bohr^3): 88.06
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1628.9857
Zero-point vibrational energy (Hartree): 0.202379
Internal energy at 0 K (Hartree): -388.269278
Internal energy at 298.15 K (Hartree): -388.257978
Enthalpy at 298.15 K (Hartree): -388.257034
Free energy at 298.15 K (Hartree): -388.305791
Heat capacity at 298.15 K (cal/mol K): 41.266
Atomization energy at 0 K (kcal/mol): -2150.2857178091
Atomization energy at 298.15 K (kcal/mol): -2163.6365992931
Atomization enthalpy at 298.15 K (kcal/mol): -2176.677491331
Atomization free energy at 298.15 K (kcal/mol): -1997.2011322051