Molecule SMILES: CC12CC1OC(=O)O2
Rotational constants A, B, C (GHz): 4.26186, 1.91049, 1.55176
Dipole moment mu (Debye): 5.1135
Isotropic polarizability alpha (Bohr^3): 57.25
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 814.4053
Zero-point vibrational energy (Hartree): 0.107011
Internal energy at 0 K (Hartree): -419.713251
Internal energy at 298.15 K (Hartree): -419.706602
Enthalpy at 298.15 K (Hartree): -419.705658
Free energy at 298.15 K (Hartree): -419.743968
Heat capacity at 298.15 K (cal/mol K): 25.213
Atomization energy at 0 K (kcal/mol): -1433.2405961441
Atomization energy at 298.15 K (kcal/mol): -1441.511164764
Atomization enthalpy at 298.15 K (kcal/mol): -1449.2157202661
Atomization free energy at 298.15 K (kcal/mol): -1338.617886525