Molecule SMILES: CC(OCCCO)C#C
Rotational constants A, B, C (GHz): 4.32278, 0.5549, 0.51003
Dipole moment mu (Debye): 2.6148
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 2139.7898
Zero-point vibrational energy (Hartree): 0.178234
Internal energy at 0 K (Hartree): -424.173809
Internal energy at 298.15 K (Hartree): -424.162441
Enthalpy at 298.15 K (Hartree): -424.161497
Free energy at 298.15 K (Hartree): -424.212049
Heat capacity at 298.15 K (cal/mol K): 39.324
Atomization energy at 0 K (kcal/mol): -1954.0448282391
Atomization energy at 298.15 K (kcal/mol): -1965.5753061141
Atomization enthalpy at 298.15 K (kcal/mol): -1977.430206142
Atomization free energy at 298.15 K (kcal/mol): -1815.1588887781