Molecule SMILES: C1CC2(CC3CC2O3)O1
Rotational constants A, B, C (GHz): 3.66136, 1.40734, 1.35364
Dipole moment mu (Debye): 0.7494
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1021.0024
Zero-point vibrational energy (Hartree): 0.161131
Internal energy at 0 K (Hartree): -422.985933
Internal energy at 298.15 K (Hartree): -422.978791
Enthalpy at 298.15 K (Hartree): -422.977847
Free energy at 298.15 K (Hartree): -423.017698
Heat capacity at 298.15 K (cal/mol K): 28.627
Atomization energy at 0 K (kcal/mol): -1836.4935672691
Atomization energy at 298.15 K (kcal/mol): -1848.8987926901
Atomization enthalpy at 298.15 K (kcal/mol): -1859.567700708
Atomization free energy at 298.15 K (kcal/mol): -1706.9154688051