Molecule SMILES: c1coc2c1cc(o2)N
Rotational constants A, B, C (GHz): 5.27422, 1.29956, 1.04855
Dipole moment mu (Debye): 0.435
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1063.6022
Zero-point vibrational energy (Hartree): 0.103053
Internal energy at 0 K (Hartree): -436.706223
Internal energy at 298.15 K (Hartree): -436.699271
Enthalpy at 298.15 K (Hartree): -436.698327
Free energy at 298.15 K (Hartree): -436.73757
Heat capacity at 298.15 K (cal/mol K): 26.929
Atomization energy at 0 K (kcal/mol): -1513.0540933631
Atomization energy at 298.15 K (kcal/mol): -1521.1351542651
Atomization enthalpy at 298.15 K (kcal/mol): -1528.839082258
Atomization free energy at 298.15 K (kcal/mol): -1416.332993648