Molecule SMILES: C(C#CC(=O)C=O)O
Rotational constants A, B, C (GHz): 5.28351, 0.82737, 0.71856
Dipole moment mu (Debye): 6.0155
Isotropic polarizability alpha (Bohr^3): 64.19
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.1076
HOMO-LUMO gap (Hartree): 0.1505
Electronic spatial extent r2 (Bohr^2): 1439.9008
Zero-point vibrational energy (Hartree): 0.079841
Internal energy at 0 K (Hartree): -418.440448
Internal energy at 298.15 K (Hartree): -418.431566
Enthalpy at 298.15 K (Hartree): -418.430622
Free energy at 298.15 K (Hartree): -418.475739
Heat capacity at 298.15 K (cal/mol K): 28.317
Atomization energy at 0 K (kcal/mol): -1262.3968783311
Atomization energy at 298.15 K (kcal/mol): -1267.489113866
Atomization enthalpy at 298.15 K (kcal/mol): -1274.0076773581
Atomization free energy at 298.15 K (kcal/mol): -1184.01535665