Molecule SMILES: CC#CC(C)C(=O)C=O
Rotational constants A, B, C (GHz): 3.29959, 0.82206, 0.73945
Dipole moment mu (Debye): 1.2436
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0977
HOMO-LUMO gap (Hartree): 0.1461
Electronic spatial extent r2 (Bohr^2): 1573.01
Zero-point vibrational energy (Hartree): 0.131336
Internal energy at 0 K (Hartree): -421.821654
Internal energy at 298.15 K (Hartree): -421.810942
Enthalpy at 298.15 K (Hartree): -421.809998
Free energy at 298.15 K (Hartree): -421.859656
Heat capacity at 298.15 K (cal/mol K): 35.371
Atomization energy at 0 K (kcal/mol): -1733.7496361721
Atomization energy at 298.15 K (kcal/mol): -1742.1375489751
Atomization enthalpy at 298.15 K (kcal/mol): -1751.6204649831
Atomization free energy at 298.15 K (kcal/mol): -1621.456273113