Molecule SMILES: CCC#CC(C)C(C)=O
Rotational constants A, B, C (GHz): 2.94781, 0.74829, 0.67251
Dipole moment mu (Debye): 3.0132
Isotropic polarizability alpha (Bohr^3): 88.47
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1776.1973
Zero-point vibrational energy (Hartree): 0.178737
Internal energy at 0 K (Hartree): -387.095961
Internal energy at 298.15 K (Hartree): -387.084595
Enthalpy at 298.15 K (Hartree): -387.08365
Free energy at 298.15 K (Hartree): -387.134539
Heat capacity at 298.15 K (cal/mol K): 39.09
Atomization energy at 0 K (kcal/mol): -2041.8703603701
Atomization energy at 298.15 K (kcal/mol): -2053.4027207721
Atomization enthalpy at 298.15 K (kcal/mol): -2065.256993291
Atomization free energy at 298.15 K (kcal/mol): -1903.4525426231