Molecule SMILES: CCOC1C(O)C1(C)C
Rotational constants A, B, C (GHz): 2.74552, 0.95935, 0.90463
Dipole moment mu (Debye): 1.8648
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1486.9791
Zero-point vibrational energy (Hartree): 0.202195
Internal energy at 0 K (Hartree): -425.406691
Internal energy at 298.15 K (Hartree): -425.395578
Enthalpy at 298.15 K (Hartree): -425.394634
Free energy at 298.15 K (Hartree): -425.443004
Heat capacity at 298.15 K (cal/mol K): 40.206
Atomization energy at 0 K (kcal/mol): -2099.8377592631
Atomization energy at 298.15 K (kcal/mol): -2113.305357421
Atomization enthalpy at 298.15 K (kcal/mol): -2126.346249459
Atomization free energy at 298.15 K (kcal/mol): -1946.371648187