Molecule SMILES: CC#CCC(C)(O)C=O
Rotational constants A, B, C (GHz): 3.59516, 0.78772, 0.75406
Dipole moment mu (Debye): 3.2304
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1587.0011
Zero-point vibrational energy (Hartree): 0.153943
Internal energy at 0 K (Hartree): -423.017223
Internal energy at 298.15 K (Hartree): -423.005944
Enthalpy at 298.15 K (Hartree): -423.005
Free energy at 298.15 K (Hartree): -423.056191
Heat capacity at 298.15 K (cal/mol K): 38.379
Atomization energy at 0 K (kcal/mol): -1856.1283238791
Atomization energy at 298.15 K (kcal/mol): -1865.9375445671
Atomization enthalpy at 298.15 K (kcal/mol): -1876.606452585
Atomization free energy at 298.15 K (kcal/mol): -1731.0701727421