Molecule SMILES: OC(CC=O)C(O)C#C
Rotational constants A, B, C (GHz): 3.73801, 0.77799, 0.74705
Dipole moment mu (Debye): 4.3658
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1521.2145
Zero-point vibrational energy (Hartree): 0.131436
Internal energy at 0 K (Hartree): -458.924025
Internal energy at 298.15 K (Hartree): -458.913752
Enthalpy at 298.15 K (Hartree): -458.912808
Free energy at 298.15 K (Hartree): -458.960088
Heat capacity at 298.15 K (cal/mol K): 36.1
Atomization energy at 0 K (kcal/mol): -1661.312507248
Atomization energy at 298.15 K (kcal/mol): -1669.975268993
Atomization enthalpy at 298.15 K (kcal/mol): -1679.4581850011
Atomization free energy at 298.15 K (kcal/mol): -1547.546380566