Molecule SMILES: COC(=O)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.80245, 1.14849, 1.0318
Dipole moment mu (Debye): 0.4402
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1196.8896
Zero-point vibrational energy (Hartree): 0.134526
Internal energy at 0 K (Hartree): -458.916922
Internal energy at 298.15 K (Hartree): -458.908426
Enthalpy at 298.15 K (Hartree): -458.907482
Free energy at 298.15 K (Hartree): -458.951781
Heat capacity at 298.15 K (cal/mol K): 30.412
Atomization energy at 0 K (kcal/mol): -1656.8553108211
Atomization energy at 298.15 K (kcal/mol): -1666.633156059
Atomization enthalpy at 298.15 K (kcal/mol): -1676.116072067
Atomization free energy at 298.15 K (kcal/mol): -1542.333663303