Molecule SMILES: CC12CC3OC1CC2O3
Rotational constants A, B, C (GHz): 2.60853, 1.99923, 1.78298
Dipole moment mu (Debye): 2.2346
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 890.1081
Zero-point vibrational energy (Hartree): 0.16181
Internal energy at 0 K (Hartree): -423.030649
Internal energy at 298.15 K (Hartree): -423.023921
Enthalpy at 298.15 K (Hartree): -423.022977
Free energy at 298.15 K (Hartree): -423.061234
Heat capacity at 298.15 K (cal/mol K): 28.542
Atomization energy at 0 K (kcal/mol): -1864.5532597131
Atomization energy at 298.15 K (kcal/mol): -1877.21827386
Atomization enthalpy at 298.15 K (kcal/mol): -1887.8871818781
Atomization free energy at 298.15 K (kcal/mol): -1734.234700629