Molecule SMILES: CC(CCO)OCC#C
Rotational constants A, B, C (GHz): 2.15856, 0.81591, 0.62011
Dipole moment mu (Debye): 1.6937
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1797.0406
Zero-point vibrational energy (Hartree): 0.178313
Internal energy at 0 K (Hartree): -424.175466
Internal energy at 298.15 K (Hartree): -424.164227
Enthalpy at 298.15 K (Hartree): -424.163282
Free energy at 298.15 K (Hartree): -424.213229
Heat capacity at 298.15 K (cal/mol K): 39.345
Atomization energy at 0 K (kcal/mol): -1955.084610652
Atomization energy at 298.15 K (kcal/mol): -1966.696037188
Atomization enthalpy at 298.15 K (kcal/mol): -1978.550309707
Atomization free energy at 298.15 K (kcal/mol): -1815.8993493981