Molecule SMILES: CC1(C(O1)(C=O)C=O)C
Rotational constants A, B, C (GHz): 2.12855, 1.65992, 1.07172
Dipole moment mu (Debye): 3.2205
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1130.5161
Zero-point vibrational energy (Hartree): 0.130799
Internal energy at 0 K (Hartree): -458.961237
Internal energy at 298.15 K (Hartree): -458.951626
Enthalpy at 298.15 K (Hartree): -458.950682
Free energy at 298.15 K (Hartree): -458.99532
Heat capacity at 298.15 K (cal/mol K): 34.416
Atomization energy at 0 K (kcal/mol): -1684.6633721561
Atomization energy at 298.15 K (kcal/mol): -1693.741544859
Atomization enthalpy at 298.15 K (kcal/mol): -1703.224460867
Atomization free energy at 298.15 K (kcal/mol): -1569.6547776541