Molecule SMILES: Cc1c[nH]cc1COC
Rotational constants A, B, C (GHz): 3.07033, 1.02707, 0.78088
Dipole moment mu (Debye): 0.7257
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1479.1951
Zero-point vibrational energy (Hartree): 0.170558
Internal energy at 0 K (Hartree): -403.176945
Internal energy at 298.15 K (Hartree): -403.167199
Enthalpy at 298.15 K (Hartree): -403.166255
Free energy at 298.15 K (Hartree): -403.212418
Heat capacity at 298.15 K (cal/mol K): 34.819
Atomization energy at 0 K (kcal/mol): -1944.084377882
Atomization energy at 298.15 K (kcal/mol): -1955.7441226111
Atomization enthalpy at 298.15 K (kcal/mol): -1967.006026634
Atomization free energy at 298.15 K (kcal/mol): -1810.095518657