Molecule SMILES: CC12CC1OC(=O)OC2
Rotational constants A, B, C (GHz): 3.68479, 1.33614, 1.15236
Dipole moment mu (Debye): 5.5344
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1078.9608
Zero-point vibrational energy (Hartree): 0.136178
Internal energy at 0 K (Hartree): -458.994524
Internal energy at 298.15 K (Hartree): -458.986671
Enthalpy at 298.15 K (Hartree): -458.985727
Free energy at 298.15 K (Hartree): -459.026861
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1705.5512642391
Atomization energy at 298.15 K (kcal/mol): -1715.732597764
Atomization enthalpy at 298.15 K (kcal/mol): -1725.2155137721
Atomization free energy at 298.15 K (kcal/mol): -1589.447039023