Molecule SMILES: COC(C)C#CCC=O
Rotational constants A, B, C (GHz): 4.69643, 0.5448, 0.51077
Dipole moment mu (Debye): 2.8058
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 2137.4737
Zero-point vibrational energy (Hartree): 0.15452
Internal energy at 0 K (Hartree): -422.993914
Internal energy at 298.15 K (Hartree): -422.982834
Enthalpy at 298.15 K (Hartree): -422.98189
Free energy at 298.15 K (Hartree): -423.033227
Heat capacity at 298.15 K (cal/mol K): 36.832
Atomization energy at 0 K (kcal/mol): -1841.5017165981
Atomization energy at 298.15 K (kcal/mol): -1851.4358115771
Atomization enthalpy at 298.15 K (kcal/mol): -1862.104719595
Atomization free energy at 298.15 K (kcal/mol): -1716.6600560661