Molecule SMILES: c1coc2c1cn[nH]2
Rotational constants A, B, C (GHz): 5.54799, 2.21909, 1.58509
Dipole moment mu (Debye): 1.7521
Isotropic polarizability alpha (Bohr^3): 60.32
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 722.1667
Zero-point vibrational energy (Hartree): 0.087807
Internal energy at 0 K (Hartree): -377.533665
Internal energy at 298.15 K (Hartree): -377.528259
Enthalpy at 298.15 K (Hartree): -377.527315
Free energy at 298.15 K (Hartree): -377.562959
Heat capacity at 298.15 K (cal/mol K): 21.284
Atomization energy at 0 K (kcal/mol): -1296.692127708
Atomization energy at 298.15 K (kcal/mol): -1303.965584527
Atomization enthalpy at 298.15 K (kcal/mol): -1310.484148019
Atomization free energy at 298.15 K (kcal/mol): -1214.44326806