Molecule SMILES: CC12COC1CC(=O)O2
Rotational constants A, B, C (GHz): 2.69023, 1.58331, 1.28612
Dipole moment mu (Debye): 3.8515
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1022.0228
Zero-point vibrational energy (Hartree): 0.135869
Internal energy at 0 K (Hartree): -458.999307
Internal energy at 298.15 K (Hartree): -458.991561
Enthalpy at 298.15 K (Hartree): -458.990617
Free energy at 298.15 K (Hartree): -459.031735
Heat capacity at 298.15 K (cal/mol K): 29.456
Atomization energy at 0 K (kcal/mol): -1708.5526397861
Atomization energy at 298.15 K (kcal/mol): -1718.801116774
Atomization enthalpy at 298.15 K (kcal/mol): -1728.284032782
Atomization free energy at 298.15 K (kcal/mol): -1592.5055178891