Molecule SMILES: CC(C)CC#CCC=O
Rotational constants A, B, C (GHz): 4.69526, 0.52243, 0.49391
Dipole moment mu (Debye): 2.8776
Isotropic polarizability alpha (Bohr^3): 89.69
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 2242.7795
Zero-point vibrational energy (Hartree): 0.178584
Internal energy at 0 K (Hartree): -387.08521
Internal energy at 298.15 K (Hartree): -387.07404
Enthalpy at 298.15 K (Hartree): -387.073096
Free energy at 298.15 K (Hartree): -387.124629
Heat capacity at 298.15 K (cal/mol K): 38.37
Atomization energy at 0 K (kcal/mol): -2035.1240111111
Atomization energy at 298.15 K (kcal/mol): -2046.7793632771
Atomization enthalpy at 298.15 K (kcal/mol): -2058.634263305
Atomization free energy at 298.15 K (kcal/mol): -1897.2339284331