Molecule SMILES: CC1(O)COC11CC1O
Rotational constants A, B, C (GHz): 2.22056, 1.61015, 1.32803
Dipole moment mu (Debye): 2.1705
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1061.3537
Zero-point vibrational energy (Hartree): 0.156773
Internal energy at 0 K (Hartree): -460.119169
Internal energy at 298.15 K (Hartree): -460.110051
Enthalpy at 298.15 K (Hartree): -460.109107
Free energy at 298.15 K (Hartree): -460.152851
Heat capacity at 298.15 K (cal/mol K): 35.014
Atomization energy at 0 K (kcal/mol): -1783.4245036301
Atomization energy at 298.15 K (kcal/mol): -1794.589143758
Atomization enthalpy at 298.15 K (kcal/mol): -1805.258051776
Atomization free energy at 298.15 K (kcal/mol): -1654.793316247