Molecule SMILES: CC(O)C12CC1C(=O)O2
Rotational constants A, B, C (GHz): 3.48856, 1.14875, 1.01407
Dipole moment mu (Debye): 4.2951
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1190.3187
Zero-point vibrational energy (Hartree): 0.134202
Internal energy at 0 K (Hartree): -458.960419
Internal energy at 298.15 K (Hartree): -458.951785
Enthalpy at 298.15 K (Hartree): -458.950841
Free energy at 298.15 K (Hartree): -458.993878
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1684.1500697941
Atomization energy at 298.15 K (kcal/mol): -1693.84131879
Atomization enthalpy at 298.15 K (kcal/mol): -1703.3242347981
Atomization free energy at 298.15 K (kcal/mol): -1568.7499096761