Molecule SMILES: c1coc2c1cc([nH]2)N
Rotational constants A, B, C (GHz): 5.22625, 1.26709, 1.02411
Dipole moment mu (Debye): 1.7137
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.1771
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1095.3086
Zero-point vibrational energy (Hartree): 0.115455
Internal energy at 0 K (Hartree): -416.835596
Internal energy at 298.15 K (Hartree): -416.828236
Enthalpy at 298.15 K (Hartree): -416.827292
Free energy at 298.15 K (Hartree): -416.867239
Heat capacity at 298.15 K (cal/mol K): 28.568
Atomization energy at 0 K (kcal/mol): -1581.965876725
Atomization energy at 298.15 K (kcal/mol): -1590.679466699
Atomization enthalpy at 298.15 K (kcal/mol): -1598.976390697
Atomization free energy at 298.15 K (kcal/mol): -1478.692955541