Molecule SMILES: Cc1cc([nH]n1)COC
Rotational constants A, B, C (GHz): 4.44233, 0.88026, 0.84479
Dipole moment mu (Debye): 1.9959
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1449.2702
Zero-point vibrational energy (Hartree): 0.159734
Internal energy at 0 K (Hartree): -419.225284
Internal energy at 298.15 K (Hartree): -419.215899
Enthalpy at 298.15 K (Hartree): -419.214955
Free energy at 298.15 K (Hartree): -419.260427
Heat capacity at 298.15 K (cal/mol K): 33.19
Atomization energy at 0 K (kcal/mol): -1825.8133640891
Atomization energy at 298.15 K (kcal/mol): -1836.810459314
Atomization enthalpy at 298.15 K (kcal/mol): -1847.479367332
Atomization free energy at 298.15 K (kcal/mol): -1697.994800861