Molecule SMILES: CC(C)OC1CC(O)C1
Rotational constants A, B, C (GHz): 2.92247, 1.01417, 0.88012
Dipole moment mu (Debye): 2.5208
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1443.8185
Zero-point vibrational energy (Hartree): 0.203732
Internal energy at 0 K (Hartree): -425.413386
Internal energy at 298.15 K (Hartree): -425.403293
Enthalpy at 298.15 K (Hartree): -425.402349
Free energy at 298.15 K (Hartree): -425.448917
Heat capacity at 298.15 K (cal/mol K): 38.065
Atomization energy at 0 K (kcal/mol): -2104.0389320181
Atomization energy at 298.15 K (kcal/mol): -2118.1465893561
Atomization enthalpy at 298.15 K (kcal/mol): -2131.187481394
Atomization free energy at 298.15 K (kcal/mol): -1950.082108904