Molecule SMILES: CCCC(CCO)C#C
Rotational constants A, B, C (GHz): 2.71354, 0.7123, 0.58958
Dipole moment mu (Debye): 1.0472
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1941.7055
Zero-point vibrational energy (Hartree): 0.202678
Internal energy at 0 K (Hartree): -388.260698
Internal energy at 298.15 K (Hartree): -388.249187
Enthalpy at 298.15 K (Hartree): -388.248242
Free energy at 298.15 K (Hartree): -388.298092
Heat capacity at 298.15 K (cal/mol K): 40.854
Atomization energy at 0 K (kcal/mol): -2144.9016905891
Atomization energy at 298.15 K (kcal/mol): -2158.1201676741
Atomization enthalpy at 298.15 K (kcal/mol): -2171.160432203
Atomization free energy at 298.15 K (kcal/mol): -1992.3699404141