Molecule SMILES: Cc1coc2c1[nH]cn2
Rotational constants A, B, C (GHz): 3.39172, 1.64816, 1.11686
Dipole moment mu (Debye): 4.4162
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1027.2522
Zero-point vibrational energy (Hartree): 0.115645
Internal energy at 0 K (Hartree): -416.850633
Internal energy at 298.15 K (Hartree): -416.843586
Enthalpy at 298.15 K (Hartree): -416.842641
Free energy at 298.15 K (Hartree): -416.881999
Heat capacity at 298.15 K (cal/mol K): 27.148
Atomization energy at 0 K (kcal/mol): -1591.4017295581
Atomization energy at 298.15 K (kcal/mol): -1600.311729849
Atomization enthalpy at 298.15 K (kcal/mol): -1608.608026338
Atomization free energy at 298.15 K (kcal/mol): -1487.954988381