Molecule SMILES: c1coc2c1[nH]cn2
Rotational constants A, B, C (GHz): 5.45898, 2.29353, 1.615
Dipole moment mu (Debye): 4.1261
Isotropic polarizability alpha (Bohr^3): 61.38
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 712.8901
Zero-point vibrational energy (Hartree): 0.087966
Internal energy at 0 K (Hartree): -377.556044
Internal energy at 298.15 K (Hartree): -377.550706
Enthalpy at 298.15 K (Hartree): -377.549762
Free energy at 298.15 K (Hartree): -377.585272
Heat capacity at 298.15 K (cal/mol K): 21.141
Atomization energy at 0 K (kcal/mol): -1310.735151619
Atomization energy at 298.15 K (kcal/mol): -1318.05127905
Atomization enthalpy at 298.15 K (kcal/mol): -1324.569842542
Atomization free energy at 298.15 K (kcal/mol): -1228.444876377