Molecule SMILES: COC1(C)CC(C)(O)C1
Rotational constants A, B, C (GHz): 2.739, 1.23388, 1.02755
Dipole moment mu (Debye): 2.4339
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1292.4725
Zero-point vibrational energy (Hartree): 0.202666
Internal energy at 0 K (Hartree): -425.417417
Internal energy at 298.15 K (Hartree): -425.407187
Enthalpy at 298.15 K (Hartree): -425.406242
Free energy at 298.15 K (Hartree): -425.451605
Heat capacity at 298.15 K (cal/mol K): 39.641
Atomization energy at 0 K (kcal/mol): -2106.5684207971
Atomization energy at 298.15 K (kcal/mol): -2120.5901094021
Atomization enthalpy at 298.15 K (kcal/mol): -2133.630373931
Atomization free energy at 298.15 K (kcal/mol): -1951.7688530961