Molecule SMILES: CC#CC(=O)CC(C)C
Rotational constants A, B, C (GHz): 3.64315, 0.65863, 0.60531
Dipole moment mu (Debye): 3.3067
Isotropic polarizability alpha (Bohr^3): 90.83
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1948.9906
Zero-point vibrational energy (Hartree): 0.178418
Internal energy at 0 K (Hartree): -387.09735
Internal energy at 298.15 K (Hartree): -387.085963
Enthalpy at 298.15 K (Hartree): -387.085018
Free energy at 298.15 K (Hartree): -387.136475
Heat capacity at 298.15 K (cal/mol K): 38.986
Atomization energy at 0 K (kcal/mol): -2042.7419703711
Atomization energy at 298.15 K (kcal/mol): -2054.261153084
Atomization enthalpy at 298.15 K (kcal/mol): -2066.115425603
Atomization free energy at 298.15 K (kcal/mol): -1904.6674000471