Molecule SMILES: c1cc-2cccoc2c1
Rotational constants A, B, C (GHz): 3.85961, 1.69301, 1.1768
Dipole moment mu (Debye): 2.074
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.131
Electronic spatial extent r2 (Bohr^2): 977.1792
Zero-point vibrational energy (Hartree): 0.11605
Internal energy at 0 K (Hartree): -383.538305
Internal energy at 298.15 K (Hartree): -383.532148
Enthalpy at 298.15 K (Hartree): -383.531204
Free energy at 298.15 K (Hartree): -383.568568
Heat capacity at 298.15 K (cal/mol K): 25.545
Atomization energy at 0 K (kcal/mol): -1692.964061208
Atomization energy at 298.15 K (kcal/mol): -1702.433799527
Atomization enthalpy at 298.15 K (kcal/mol): -1710.730723525
Atomization free energy at 298.15 K (kcal/mol): -1589.4413914421