Molecule SMILES: CC12CC3OC1C2O3
Rotational constants A, B, C (GHz): 3.99016, 2.15888, 2.12808
Dipole moment mu (Debye): 1.9677
Isotropic polarizability alpha (Bohr^3): 62.02
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0943
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 731.0124
Zero-point vibrational energy (Hartree): 0.132393
Internal energy at 0 K (Hartree): -383.730979
Internal energy at 298.15 K (Hartree): -383.724959
Enthalpy at 298.15 K (Hartree): -383.724015
Free energy at 298.15 K (Hartree): -383.760772
Heat capacity at 298.15 K (cal/mol K): 24.569
Atomization energy at 0 K (kcal/mol): -1580.698308545
Atomization energy at 298.15 K (kcal/mol): -1591.1413133231
Atomization enthalpy at 298.15 K (kcal/mol): -1600.031860835
Atomization free energy at 298.15 K (kcal/mol): -1472.38084251