Molecule SMILES: COCC#CC(C)C=O
Rotational constants A, B, C (GHz): 3.71379, 0.56621, 0.50564
Dipole moment mu (Debye): 3.6242
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 2169.7855
Zero-point vibrational energy (Hartree): 0.154976
Internal energy at 0 K (Hartree): -422.991379
Internal energy at 298.15 K (Hartree): -422.980315
Enthalpy at 298.15 K (Hartree): -422.979371
Free energy at 298.15 K (Hartree): -423.030257
Heat capacity at 298.15 K (cal/mol K): 36.598
Atomization energy at 0 K (kcal/mol): -1839.9109812831
Atomization energy at 298.15 K (kcal/mol): -1849.8551164061
Atomization enthalpy at 298.15 K (kcal/mol): -1860.524024424
Atomization free energy at 298.15 K (kcal/mol): -1714.7963543361