Molecule SMILES: CCC(=O)C(C)C#CC
Rotational constants A, B, C (GHz): 2.02613, 0.97992, 0.72848
Dipole moment mu (Debye): 2.5754
Isotropic polarizability alpha (Bohr^3): 88.31
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1659.6376
Zero-point vibrational energy (Hartree): 0.178256
Internal energy at 0 K (Hartree): -387.09855
Internal energy at 298.15 K (Hartree): -387.086885
Enthalpy at 298.15 K (Hartree): -387.085941
Free energy at 298.15 K (Hartree): -387.137877
Heat capacity at 298.15 K (cal/mol K): 39.335
Atomization energy at 0 K (kcal/mol): -2043.494981171
Atomization energy at 298.15 K (kcal/mol): -2054.839716382
Atomization enthalpy at 298.15 K (kcal/mol): -2066.69461641
Atomization free energy at 298.15 K (kcal/mol): -1905.547167665