Molecule SMILES: C#CC(=O)C(=O)CO
Rotational constants A, B, C (GHz): 4.60473, 1.28733, 1.01234
Dipole moment mu (Debye): 1.0243
Isotropic polarizability alpha (Bohr^3): 59.04
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.1054
HOMO-LUMO gap (Hartree): 0.1498
Electronic spatial extent r2 (Bohr^2): 1059.5686
Zero-point vibrational energy (Hartree): 0.079477
Internal energy at 0 K (Hartree): -418.445364
Internal energy at 298.15 K (Hartree): -418.43672
Enthalpy at 298.15 K (Hartree): -418.435776
Free energy at 298.15 K (Hartree): -418.479306
Heat capacity at 298.15 K (cal/mol K): 29.037
Atomization energy at 0 K (kcal/mol): -1265.481712575
Atomization energy at 298.15 K (kcal/mol): -1270.723295252
Atomization enthalpy at 298.15 K (kcal/mol): -1277.241858744
Atomization free energy at 298.15 K (kcal/mol): -1186.253681253