Molecule SMILES: OCCC(CO)CC#C
Rotational constants A, B, C (GHz): 3.22429, 0.74157, 0.63331
Dipole moment mu (Debye): 1.0161
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1746.8514
Zero-point vibrational energy (Hartree): 0.179588
Internal energy at 0 K (Hartree): -424.181263
Internal energy at 298.15 K (Hartree): -424.170283
Enthalpy at 298.15 K (Hartree): -424.169339
Free energy at 298.15 K (Hartree): -424.218072
Heat capacity at 298.15 K (cal/mol K): 39.207
Atomization energy at 0 K (kcal/mol): -1958.7222803251
Atomization energy at 298.15 K (kcal/mol): -1970.4962316921
Atomization enthalpy at 298.15 K (kcal/mol): -1982.35113172
Atomization free energy at 298.15 K (kcal/mol): -1818.9383754851