Molecule SMILES: CCC(OC)C#CC=O
Rotational constants A, B, C (GHz): 2.84985, 0.73688, 0.60714
Dipole moment mu (Debye): 3.2836
Isotropic polarizability alpha (Bohr^3): 85.0
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1820.2434
Zero-point vibrational energy (Hartree): 0.155345
Internal energy at 0 K (Hartree): -422.995585
Internal energy at 298.15 K (Hartree): -422.984667
Enthalpy at 298.15 K (Hartree): -422.983722
Free energy at 298.15 K (Hartree): -423.033183
Heat capacity at 298.15 K (cal/mol K): 36.497
Atomization energy at 0 K (kcal/mol): -1842.5502841371
Atomization energy at 298.15 K (kcal/mol): -1852.586035574
Atomization enthalpy at 298.15 K (kcal/mol): -1863.254316083
Atomization free energy at 298.15 K (kcal/mol): -1716.63244567