Molecule SMILES: CCC#CC(=O)C(C)C
Rotational constants A, B, C (GHz): 3.12012, 0.72377, 0.62914
Dipole moment mu (Debye): 3.5575
Isotropic polarizability alpha (Bohr^3): 90.65
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1872.8555
Zero-point vibrational energy (Hartree): 0.179078
Internal energy at 0 K (Hartree): -387.096291
Internal energy at 298.15 K (Hartree): -387.085015
Enthalpy at 298.15 K (Hartree): -387.08407
Free energy at 298.15 K (Hartree): -387.134777
Heat capacity at 298.15 K (cal/mol K): 38.816
Atomization energy at 0 K (kcal/mol): -2042.0774383401
Atomization energy at 298.15 K (kcal/mol): -2053.6662745521
Atomization enthalpy at 298.15 K (kcal/mol): -2065.520547071
Atomization free energy at 298.15 K (kcal/mol): -1903.601889765