Molecule SMILES: c1coc2c1[nH]nc2
Rotational constants A, B, C (GHz): 5.54143, 2.21343, 1.58166
Dipole moment mu (Debye): 2.5751
Isotropic polarizability alpha (Bohr^3): 61.23
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 722.6689
Zero-point vibrational energy (Hartree): 0.088099
Internal energy at 0 K (Hartree): -377.535303
Internal energy at 298.15 K (Hartree): -377.529972
Enthalpy at 298.15 K (Hartree): -377.529028
Free energy at 298.15 K (Hartree): -377.564535
Heat capacity at 298.15 K (cal/mol K): 21.066
Atomization energy at 0 K (kcal/mol): -1297.71998745
Atomization energy at 298.15 K (kcal/mol): -1305.040507444
Atomization enthalpy at 298.15 K (kcal/mol): -1311.559070936
Atomization free energy at 298.15 K (kcal/mol): -1215.432222244