Molecule SMILES: CCOc1conn1
Rotational constants A, B, C (GHz): 7.61238, 1.16169, 1.02076
Dipole moment mu (Debye): 3.0915
Isotropic polarizability alpha (Bohr^3): 60.66
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1100.478
Zero-point vibrational energy (Hartree): 0.106315
Internal energy at 0 K (Hartree): -415.826098
Internal energy at 298.15 K (Hartree): -415.818689
Enthalpy at 298.15 K (Hartree): -415.817745
Free energy at 298.15 K (Hartree): -415.85878
Heat capacity at 298.15 K (cal/mol K): 25.843
Atomization energy at 0 K (kcal/mol): -1343.1779944281
Atomization energy at 298.15 K (kcal/mol): -1350.9710286991
Atomization enthalpy at 298.15 K (kcal/mol): -1358.675584201
Atomization free energy at 298.15 K (kcal/mol): -1249.4281498281