Molecule SMILES: Cc1c[nH]c(n1)COC
Rotational constants A, B, C (GHz): 6.19381, 0.79756, 0.71761
Dipole moment mu (Debye): 2.8922
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1602.5377
Zero-point vibrational energy (Hartree): 0.159261
Internal energy at 0 K (Hartree): -419.244779
Internal energy at 298.15 K (Hartree): -419.235232
Enthalpy at 298.15 K (Hartree): -419.234288
Free energy at 298.15 K (Hartree): -419.280422
Heat capacity at 298.15 K (cal/mol K): 33.421
Atomization energy at 0 K (kcal/mol): -1838.046652044
Atomization energy at 298.15 K (kcal/mol): -1848.9420908111
Atomization enthalpy at 298.15 K (kcal/mol): -1859.610998829
Atomization free energy at 298.15 K (kcal/mol): -1710.541843316