Molecule SMILES: COCC(C)C#CC=O
Rotational constants A, B, C (GHz): 4.57758, 0.55387, 0.50696
Dipole moment mu (Debye): 4.1437
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 2114.4583
Zero-point vibrational energy (Hartree): 0.155495
Internal energy at 0 K (Hartree): -422.996038
Internal energy at 298.15 K (Hartree): -422.985041
Enthalpy at 298.15 K (Hartree): -422.984097
Free energy at 298.15 K (Hartree): -423.034368
Heat capacity at 298.15 K (cal/mol K): 36.347
Atomization energy at 0 K (kcal/mol): -1842.8345457141
Atomization energy at 298.15 K (kcal/mol): -1852.8207239401
Atomization enthalpy at 298.15 K (kcal/mol): -1863.489631958
Atomization free energy at 298.15 K (kcal/mol): -1717.3760438351