Molecule SMILES: C#CC(C=O)(C=O)O
Rotational constants A, B, C (GHz): 2.35018, 1.98225, 1.51447
Dipole moment mu (Debye): 0.8666
Isotropic polarizability alpha (Bohr^3): 58.08
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 865.6789
Zero-point vibrational energy (Hartree): 0.078681
Internal energy at 0 K (Hartree): -418.442807
Internal energy at 298.15 K (Hartree): -418.434359
Enthalpy at 298.15 K (Hartree): -418.433415
Free energy at 298.15 K (Hartree): -418.476119
Heat capacity at 298.15 K (cal/mol K): 29.118
Atomization energy at 0 K (kcal/mol): -1263.8771720621
Atomization energy at 298.15 K (kcal/mol): -1269.241746503
Atomization enthalpy at 298.15 K (kcal/mol): -1275.7603099951
Atomization free energy at 298.15 K (kcal/mol): -1184.25381007