Molecule SMILES: CCOC1CC(C)(O)C1
Rotational constants A, B, C (GHz): 4.25917, 0.73004, 0.71686
Dipole moment mu (Debye): 1.5604
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1723.266
Zero-point vibrational energy (Hartree): 0.203006
Internal energy at 0 K (Hartree): -425.417421
Internal energy at 298.15 K (Hartree): -425.406998
Enthalpy at 298.15 K (Hartree): -425.406053
Free energy at 298.15 K (Hartree): -425.453022
Heat capacity at 298.15 K (cal/mol K): 38.881
Atomization energy at 0 K (kcal/mol): -2106.5709308331
Atomization energy at 298.15 K (kcal/mol): -2120.4715102011
Atomization enthalpy at 298.15 K (kcal/mol): -2133.51177473
Atomization free energy at 298.15 K (kcal/mol): -1952.658033349