Molecule SMILES: CC12CC3COC1C2O3
Rotational constants A, B, C (GHz): 2.87152, 1.73555, 1.57037
Dipole moment mu (Debye): 1.3991
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 950.3798
Zero-point vibrational energy (Hartree): 0.161424
Internal energy at 0 K (Hartree): -423.01793
Internal energy at 298.15 K (Hartree): -423.010714
Enthalpy at 298.15 K (Hartree): -423.00977
Free energy at 298.15 K (Hartree): -423.049202
Heat capacity at 298.15 K (cal/mol K): 29.248
Atomization energy at 0 K (kcal/mol): -1856.571972742
Atomization energy at 298.15 K (kcal/mol): -1868.9307624971
Atomization enthalpy at 298.15 K (kcal/mol): -1879.599670515
Atomization free energy at 298.15 K (kcal/mol): -1726.684512341