Molecule SMILES: Cc1[nH]cc(n1)COC
Rotational constants A, B, C (GHz): 6.17348, 0.77849, 0.70042
Dipole moment mu (Debye): 2.288
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1630.9629
Zero-point vibrational energy (Hartree): 0.159036
Internal energy at 0 K (Hartree): -419.243818
Internal energy at 298.15 K (Hartree): -419.234185
Enthalpy at 298.15 K (Hartree): -419.233241
Free energy at 298.15 K (Hartree): -419.279639
Heat capacity at 298.15 K (cal/mol K): 33.535
Atomization energy at 0 K (kcal/mol): -1837.443615895
Atomization energy at 298.15 K (kcal/mol): -1848.2850888881
Atomization enthalpy at 298.15 K (kcal/mol): -1858.953996906
Atomization free energy at 298.15 K (kcal/mol): -1710.0505037691