Molecule SMILES: CCC(=O)C(C)(C)CC
Rotational constants A, B, C (GHz): 2.88434, 0.94973, 0.86672
Dipole moment mu (Debye): 2.3734
Isotropic polarizability alpha (Bohr^3): 89.07
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1537.1916
Zero-point vibrational energy (Hartree): 0.22523
Internal energy at 0 K (Hartree): -389.526676
Internal energy at 298.15 K (Hartree): -389.514935
Enthalpy at 298.15 K (Hartree): -389.513991
Free energy at 298.15 K (Hartree): -389.563992
Heat capacity at 298.15 K (cal/mol K): 42.713
Atomization energy at 0 K (kcal/mol): -2311.4626594771
Atomization energy at 298.15 K (kcal/mol): -2326.31391498
Atomization enthalpy at 298.15 K (kcal/mol): -2340.540799028
Atomization free energy at 298.15 K (kcal/mol): -2145.511001828