Molecule SMILES: COCC(CO)C#C
Rotational constants A, B, C (GHz): 2.94098, 1.2035, 0.89282
Dipole moment mu (Debye): 2.0269
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1288.1222
Zero-point vibrational energy (Hartree): 0.150439
Internal energy at 0 K (Hartree): -384.884264
Internal energy at 298.15 K (Hartree): -384.874324
Enthalpy at 298.15 K (Hartree): -384.87338
Free energy at 298.15 K (Hartree): -384.919425
Heat capacity at 298.15 K (cal/mol K): 34.234
Atomization energy at 0 K (kcal/mol): -1676.543405696
Atomization energy at 298.15 K (kcal/mol): -1686.3036806821
Atomization enthalpy at 298.15 K (kcal/mol): -1696.380220204
Atomization free energy at 298.15 K (kcal/mol): -1558.223446201