Molecule SMILES: c1coc2c1nc[nH]2
Rotational constants A, B, C (GHz): 5.4391, 2.28341, 1.60825
Dipole moment mu (Debye): 2.8723
Isotropic polarizability alpha (Bohr^3): 60.47
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 715.089
Zero-point vibrational energy (Hartree): 0.087538
Internal energy at 0 K (Hartree): -377.548533
Internal energy at 298.15 K (Hartree): -377.543091
Enthalpy at 298.15 K (Hartree): -377.542147
Free energy at 298.15 K (Hartree): -377.577858
Heat capacity at 298.15 K (cal/mol K): 21.451
Atomization energy at 0 K (kcal/mol): -1306.02193152
Atomization energy at 298.15 K (kcal/mol): -1313.272798015
Atomization enthalpy at 298.15 K (kcal/mol): -1319.791361507
Atomization free energy at 298.15 K (kcal/mol): -1223.792524651