Molecule SMILES: c1cc-2cncc2oc1
Rotational constants A, B, C (GHz): 3.97805, 1.68609, 1.18418
Dipole moment mu (Debye): 4.7642
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): -0.0805
HOMO-LUMO gap (Hartree): 0.122
Electronic spatial extent r2 (Bohr^2): 953.3413
Zero-point vibrational energy (Hartree): 0.104587
Internal energy at 0 K (Hartree): -399.584584
Internal energy at 298.15 K (Hartree): -399.578582
Enthalpy at 298.15 K (Hartree): -399.577638
Free energy at 298.15 K (Hartree): -399.614813
Heat capacity at 298.15 K (cal/mol K): 24.331
Atomization energy at 0 K (kcal/mol): -1573.4003788751
Atomization energy at 298.15 K (kcal/mol): -1582.078200836
Atomization enthalpy at 298.15 K (kcal/mol): -1589.782128829
Atomization free energy at 298.15 K (kcal/mol): -1476.2337477701