Molecule SMILES: CC12COC(=O)C1O2
Rotational constants A, B, C (GHz): 4.4668, 1.78925, 1.50315
Dipole moment mu (Debye): 4.718
Isotropic polarizability alpha (Bohr^3): 57.43
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 833.3936
Zero-point vibrational energy (Hartree): 0.106949
Internal energy at 0 K (Hartree): -419.700013
Internal energy at 298.15 K (Hartree): -419.693168
Enthalpy at 298.15 K (Hartree): -419.692224
Free energy at 298.15 K (Hartree): -419.730971
Heat capacity at 298.15 K (cal/mol K): 25.423
Atomization energy at 0 K (kcal/mol): -1424.9336320021
Atomization energy at 298.15 K (kcal/mol): -1433.081208858
Atomization enthalpy at 298.15 K (kcal/mol): -1440.78576436
Atomization free energy at 298.15 K (kcal/mol): -1330.462152052