Molecule SMILES: c1coc2c1oc(c2)N
Rotational constants A, B, C (GHz): 5.2965, 1.30073, 1.04557
Dipole moment mu (Debye): 2.028
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.173
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1061.3639
Zero-point vibrational energy (Hartree): 0.10319
Internal energy at 0 K (Hartree): -436.708123
Internal energy at 298.15 K (Hartree): -436.70117
Enthalpy at 298.15 K (Hartree): -436.700226
Free energy at 298.15 K (Hartree): -436.739332
Heat capacity at 298.15 K (cal/mol K): 27.131
Atomization energy at 0 K (kcal/mol): -1514.246360463
Atomization energy at 298.15 K (kcal/mol): -1522.326793856
Atomization enthalpy at 298.15 K (kcal/mol): -1530.030721849
Atomization free energy at 298.15 K (kcal/mol): -1417.438664506