Molecule SMILES: Cc1c(cc[nH]1)COC
Rotational constants A, B, C (GHz): 3.18832, 1.06641, 0.83902
Dipole moment mu (Debye): 1.3987
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1407.241
Zero-point vibrational energy (Hartree): 0.170821
Internal energy at 0 K (Hartree): -403.178744
Internal energy at 298.15 K (Hartree): -403.169133
Enthalpy at 298.15 K (Hartree): -403.168189
Free energy at 298.15 K (Hartree): -403.213766
Heat capacity at 298.15 K (cal/mol K): 34.618
Atomization energy at 0 K (kcal/mol): -1945.2132665731
Atomization energy at 298.15 K (kcal/mol): -1956.9577250171
Atomization enthalpy at 298.15 K (kcal/mol): -1968.21962904
Atomization free energy at 298.15 K (kcal/mol): -1810.9414007891