Molecule SMILES: CC(C)(C#C)C(=O)C=O
Rotational constants A, B, C (GHz): 2.63527, 1.28698, 1.06591
Dipole moment mu (Debye): 1.0227
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.1003
HOMO-LUMO gap (Hartree): 0.1537
Electronic spatial extent r2 (Bohr^2): 1168.6139
Zero-point vibrational energy (Hartree): 0.130726
Internal energy at 0 K (Hartree): -421.808399
Internal energy at 298.15 K (Hartree): -421.798202
Enthalpy at 298.15 K (Hartree): -421.797258
Free energy at 298.15 K (Hartree): -421.843446
Heat capacity at 298.15 K (cal/mol K): 36.335
Atomization energy at 0 K (kcal/mol): -1725.4320043771
Atomization energy at 298.15 K (kcal/mol): -1734.1430843151
Atomization enthalpy at 298.15 K (kcal/mol): -1743.626000323
Atomization free energy at 298.15 K (kcal/mol): -1611.284352223