Molecule SMILES: CCC(CC#CC)C=O
Rotational constants A, B, C (GHz): 3.11029, 0.74786, 0.64003
Dipole moment mu (Debye): 2.3681
Isotropic polarizability alpha (Bohr^3): 88.45
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1819.9244
Zero-point vibrational energy (Hartree): 0.178433
Internal energy at 0 K (Hartree): -387.085416
Internal energy at 298.15 K (Hartree): -387.073896
Enthalpy at 298.15 K (Hartree): -387.072952
Free energy at 298.15 K (Hartree): -387.124997
Heat capacity at 298.15 K (cal/mol K): 38.603
Atomization energy at 0 K (kcal/mol): -2035.2532779651
Atomization energy at 298.15 K (kcal/mol): -2046.6890019811
Atomization enthalpy at 298.15 K (kcal/mol): -2058.543902009
Atomization free energy at 298.15 K (kcal/mol): -1897.4648517451