Molecule SMILES: C1CC23COCC2(C1)O3
Rotational constants A, B, C (GHz): 3.30468, 1.63008, 1.34548
Dipole moment mu (Debye): 2.6204
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 994.7694
Zero-point vibrational energy (Hartree): 0.161735
Internal energy at 0 K (Hartree): -423.026429
Internal energy at 298.15 K (Hartree): -423.019307
Enthalpy at 298.15 K (Hartree): -423.018363
Free energy at 298.15 K (Hartree): -423.057624
Heat capacity at 298.15 K (cal/mol K): 28.898
Atomization energy at 0 K (kcal/mol): -1861.9051717331
Atomization energy at 298.15 K (kcal/mol): -1874.3229473341
Atomization enthalpy at 298.15 K (kcal/mol): -1884.9918553521
Atomization free energy at 298.15 K (kcal/mol): -1731.969393139