Molecule SMILES: CC12COC(C=O)C1O2
Rotational constants A, B, C (GHz): 3.79504, 1.16679, 1.00402
Dipole moment mu (Debye): 3.8514
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1185.4191
Zero-point vibrational energy (Hartree): 0.133813
Internal energy at 0 K (Hartree): -458.956049
Internal energy at 298.15 K (Hartree): -458.947536
Enthalpy at 298.15 K (Hartree): -458.946592
Free energy at 298.15 K (Hartree): -458.989748
Heat capacity at 298.15 K (cal/mol K): 30.805
Atomization energy at 0 K (kcal/mol): -1681.4078554641
Atomization energy at 298.15 K (kcal/mol): -1691.1750330491
Atomization enthalpy at 298.15 K (kcal/mol): -1700.6579490571
Atomization free energy at 298.15 K (kcal/mol): -1566.158297506