Molecule SMILES: C1C2CC3COC1C2O3
Rotational constants A, B, C (GHz): 2.36143, 2.30969, 1.79941
Dipole moment mu (Debye): 1.8485
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 867.4335
Zero-point vibrational energy (Hartree): 0.163583
Internal energy at 0 K (Hartree): -423.022316
Internal energy at 298.15 K (Hartree): -423.01601
Enthalpy at 298.15 K (Hartree): -423.015066
Free energy at 298.15 K (Hartree): -423.052717
Heat capacity at 298.15 K (cal/mol K): 26.861
Atomization energy at 0 K (kcal/mol): -1859.3242272161
Atomization energy at 298.15 K (kcal/mol): -1872.2540501611
Atomization enthalpy at 298.15 K (kcal/mol): -1882.922958179
Atomization free energy at 298.15 K (kcal/mol): -1728.890206476