Molecule SMILES: CCC(CCCO)C#C
Rotational constants A, B, C (GHz): 3.08979, 0.66284, 0.5719
Dipole moment mu (Debye): 1.7267
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1987.7905
Zero-point vibrational energy (Hartree): 0.202679
Internal energy at 0 K (Hartree): -388.260749
Internal energy at 298.15 K (Hartree): -388.249258
Enthalpy at 298.15 K (Hartree): -388.248314
Free energy at 298.15 K (Hartree): -388.298161
Heat capacity at 298.15 K (cal/mol K): 40.826
Atomization energy at 0 K (kcal/mol): -2144.933693548
Atomization energy at 298.15 K (kcal/mol): -2158.1647208131
Atomization enthalpy at 298.15 K (kcal/mol): -2171.205612851
Atomization free energy at 298.15 K (kcal/mol): -1992.4132385351