Molecule SMILES: CC(=O)C(C)(C)C(=O)C
Rotational constants A, B, C (GHz): 1.86051, 1.42885, 1.34485
Dipole moment mu (Debye): 0.9856
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1173.4255
Zero-point vibrational energy (Hartree): 0.177472
Internal energy at 0 K (Hartree): -424.276291
Internal energy at 298.15 K (Hartree): -424.265215
Enthalpy at 298.15 K (Hartree): -424.26427
Free energy at 298.15 K (Hartree): -424.312709
Heat capacity at 298.15 K (cal/mol K): 39.743
Atomization energy at 0 K (kcal/mol): -2018.3532055771
Atomization energy at 298.15 K (kcal/mol): -2030.06691608
Atomization enthalpy at 298.15 K (kcal/mol): -2041.921188599
Atomization free energy at 298.15 K (kcal/mol): -1878.323944718