Molecule SMILES: Cc1cc2cc[nH]c2o1
Rotational constants A, B, C (GHz): 5.14534, 1.27558, 1.02872
Dipole moment mu (Debye): 1.2307
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.1832
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1124.5413
Zero-point vibrational energy (Hartree): 0.126336
Internal energy at 0 K (Hartree): -400.79359
Internal energy at 298.15 K (Hartree): -400.786118
Enthalpy at 298.15 K (Hartree): -400.785174
Free energy at 298.15 K (Hartree): -400.825276
Heat capacity at 298.15 K (cal/mol K): 28.924
Atomization energy at 0 K (kcal/mol): -1704.210905015
Atomization energy at 298.15 K (kcal/mol): -1713.743394234
Atomization enthalpy at 298.15 K (kcal/mol): -1722.633314237
Atomization free energy at 298.15 K (kcal/mol): -1594.587592751