Molecule SMILES: CC(O)(CO)C#CCO
Rotational constants A, B, C (GHz): 3.16102, 0.69931, 0.65217
Dipole moment mu (Debye): 2.1309
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1762.6958
Zero-point vibrational energy (Hartree): 0.155703
Internal energy at 0 K (Hartree): -460.120323
Internal energy at 298.15 K (Hartree): -460.10933
Enthalpy at 298.15 K (Hartree): -460.108385
Free energy at 298.15 K (Hartree): -460.157754
Heat capacity at 298.15 K (cal/mol K): 38.796
Atomization energy at 0 K (kcal/mol): -1784.1486490161
Atomization energy at 298.15 K (kcal/mol): -1794.136709769
Atomization enthalpy at 298.15 K (kcal/mol): -1804.804990278
Atomization free energy at 298.15 K (kcal/mol): -1657.869992874