Molecule SMILES: COC(CC#CC)C=O
Rotational constants A, B, C (GHz): 2.50075, 0.85384, 0.66533
Dipole moment mu (Debye): 2.995
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1686.7436
Zero-point vibrational energy (Hartree): 0.154449
Internal energy at 0 K (Hartree): -422.998609
Internal energy at 298.15 K (Hartree): -422.987404
Enthalpy at 298.15 K (Hartree): -422.98646
Free energy at 298.15 K (Hartree): -423.037507
Heat capacity at 298.15 K (cal/mol K): 36.941
Atomization energy at 0 K (kcal/mol): -1844.4478713531
Atomization energy at 298.15 K (kcal/mol): -1854.3035277071
Atomization enthalpy at 298.15 K (kcal/mol): -1864.972435725
Atomization free energy at 298.15 K (kcal/mol): -1719.3457945861