Molecule SMILES: COC(CCO)CC#C
Rotational constants A, B, C (GHz): 3.13295, 0.76377, 0.65102
Dipole moment mu (Debye): 1.1957
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1724.5616
Zero-point vibrational energy (Hartree): 0.178485
Internal energy at 0 K (Hartree): -424.175149
Internal energy at 298.15 K (Hartree): -424.163773
Enthalpy at 298.15 K (Hartree): -424.162828
Free energy at 298.15 K (Hartree): -424.213248
Heat capacity at 298.15 K (cal/mol K): 39.414
Atomization energy at 0 K (kcal/mol): -1954.885690299
Atomization energy at 298.15 K (kcal/mol): -1966.4111481021
Atomization enthalpy at 298.15 K (kcal/mol): -1978.265420621
Atomization free energy at 298.15 K (kcal/mol): -1815.9112720691