Molecule SMILES: CCOc1cc(n[nH]1)C
Rotational constants A, B, C (GHz): 5.05613, 0.82743, 0.72068
Dipole moment mu (Debye): 3.0785
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1594.7591
Zero-point vibrational energy (Hartree): 0.159213
Internal energy at 0 K (Hartree): -419.233989
Internal energy at 298.15 K (Hartree): -419.224515
Enthalpy at 298.15 K (Hartree): -419.223571
Free energy at 298.15 K (Hartree): -419.268927
Heat capacity at 298.15 K (cal/mol K): 33.861
Atomization energy at 0 K (kcal/mol): -1831.2758299341
Atomization energy at 298.15 K (kcal/mol): -1842.217076858
Atomization enthalpy at 298.15 K (kcal/mol): -1852.885984876
Atomization free energy at 298.15 K (kcal/mol): -1703.328627361