Molecule SMILES: CCC(CO)C#CC=O
Rotational constants A, B, C (GHz): 2.35975, 0.7556, 0.59157
Dipole moment mu (Debye): 2.9919
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1833.8144
Zero-point vibrational energy (Hartree): 0.155806
Internal energy at 0 K (Hartree): -423.003959
Internal energy at 298.15 K (Hartree): -422.99292
Enthalpy at 298.15 K (Hartree): -422.991976
Free energy at 298.15 K (Hartree): -423.042276
Heat capacity at 298.15 K (cal/mol K): 36.919
Atomization energy at 0 K (kcal/mol): -1847.8050445031
Atomization energy at 298.15 K (kcal/mol): -1857.7648673511
Atomization enthalpy at 298.15 K (kcal/mol): -1868.4337753691
Atomization free energy at 298.15 K (kcal/mol): -1722.338385007