Molecule SMILES: CCC(CO)(OC)C#C
Rotational constants A, B, C (GHz): 1.77198, 1.5351, 1.09323
Dipole moment mu (Debye): 2.1917
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1246.4628
Zero-point vibrational energy (Hartree): 0.178098
Internal energy at 0 K (Hartree): -424.173086
Internal energy at 298.15 K (Hartree): -424.161917
Enthalpy at 298.15 K (Hartree): -424.160973
Free energy at 298.15 K (Hartree): -424.209271
Heat capacity at 298.15 K (cal/mol K): 40.174
Atomization energy at 0 K (kcal/mol): -1953.5911392321
Atomization energy at 298.15 K (kcal/mol): -1965.2464913981
Atomization enthalpy at 298.15 K (kcal/mol): -1977.1013914261
Atomization free energy at 298.15 K (kcal/mol): -1813.415668776