Molecule SMILES: CC(C)C#CC(C)C=O
Rotational constants A, B, C (GHz): 2.84283, 0.67555, 0.62061
Dipole moment mu (Debye): 2.8422
Isotropic polarizability alpha (Bohr^3): 90.2
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1918.3619
Zero-point vibrational energy (Hartree): 0.178708
Internal energy at 0 K (Hartree): -387.085469
Internal energy at 298.15 K (Hartree): -387.074181
Enthalpy at 298.15 K (Hartree): -387.073237
Free energy at 298.15 K (Hartree): -387.124112
Heat capacity at 298.15 K (cal/mol K): 38.949
Atomization energy at 0 K (kcal/mol): -2035.2865359421
Atomization energy at 298.15 K (kcal/mol): -2046.8678420461
Atomization enthalpy at 298.15 K (kcal/mol): -2058.722742074
Atomization free energy at 298.15 K (kcal/mol): -1896.9095062801