Molecule SMILES: CCC(C)(CC)C(=O)C
Rotational constants A, B, C (GHz): 1.90617, 1.25352, 1.14139
Dipole moment mu (Debye): 2.4642
Isotropic polarizability alpha (Bohr^3): 88.37
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1340.7909
Zero-point vibrational energy (Hartree): 0.225393
Internal energy at 0 K (Hartree): -389.524178
Internal energy at 298.15 K (Hartree): -389.512513
Enthalpy at 298.15 K (Hartree): -389.511569
Free energy at 298.15 K (Hartree): -389.560911
Heat capacity at 298.15 K (cal/mol K): 42.712
Atomization energy at 0 K (kcal/mol): -2309.8951419951
Atomization energy at 298.15 K (kcal/mol): -2324.7940881821
Atomization enthalpy at 298.15 K (kcal/mol): -2339.02097223
Atomization free energy at 298.15 K (kcal/mol): -2143.577646599