Molecule SMILES: CC(CCO)C(O)C#C
Rotational constants A, B, C (GHz): 3.49123, 0.72555, 0.68714
Dipole moment mu (Debye): 2.6244
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1693.9584
Zero-point vibrational energy (Hartree): 0.17869
Internal energy at 0 K (Hartree): -424.181833
Internal energy at 298.15 K (Hartree): -424.170564
Enthalpy at 298.15 K (Hartree): -424.16962
Free energy at 298.15 K (Hartree): -424.218564
Heat capacity at 298.15 K (cal/mol K): 40.236
Atomization energy at 0 K (kcal/mol): -1959.0799604551
Atomization energy at 298.15 K (kcal/mol): -1970.6725617211
Atomization enthalpy at 298.15 K (kcal/mol): -1982.5274617491
Atomization free energy at 298.15 K (kcal/mol): -1819.247109913