Molecule SMILES: CCC(C)C(=O)C(C)C
Rotational constants A, B, C (GHz): 2.75065, 0.86621, 0.82887
Dipole moment mu (Debye): 2.3973
Isotropic polarizability alpha (Bohr^3): 89.35
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1628.2556
Zero-point vibrational energy (Hartree): 0.225587
Internal energy at 0 K (Hartree): -389.529288
Internal energy at 298.15 K (Hartree): -389.51738
Enthalpy at 298.15 K (Hartree): -389.516435
Free energy at 298.15 K (Hartree): -389.56753
Heat capacity at 298.15 K (cal/mol K): 42.24
Atomization energy at 0 K (kcal/mol): -2313.1017129851
Atomization energy at 298.15 K (kcal/mol): -2327.8481744851
Atomization enthalpy at 298.15 K (kcal/mol): -2342.074431024
Atomization free energy at 298.15 K (kcal/mol): -2147.73112867