Molecule SMILES: CC#CC(=O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.74037, 0.94403, 0.83562
Dipole moment mu (Debye): 3.3686
Isotropic polarizability alpha (Bohr^3): 89.37
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1523.5355
Zero-point vibrational energy (Hartree): 0.177824
Internal energy at 0 K (Hartree): -387.097598
Internal energy at 298.15 K (Hartree): -387.086087
Enthalpy at 298.15 K (Hartree): -387.085143
Free energy at 298.15 K (Hartree): -387.136717
Heat capacity at 298.15 K (cal/mol K): 40.062
Atomization energy at 0 K (kcal/mol): -2042.8975926031
Atomization energy at 298.15 K (kcal/mol): -2054.3389642001
Atomization enthalpy at 298.15 K (kcal/mol): -2066.193864228
Atomization free energy at 298.15 K (kcal/mol): -1904.819257225