Molecule SMILES: Cc1c2ccoc2[nH]n1
Rotational constants A, B, C (GHz): 3.53273, 1.59316, 1.10553
Dipole moment mu (Debye): 1.4118
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1034.4648
Zero-point vibrational energy (Hartree): 0.115114
Internal energy at 0 K (Hartree): -416.831141
Internal energy at 298.15 K (Hartree): -416.823943
Enthalpy at 298.15 K (Hartree): -416.822998
Free energy at 298.15 K (Hartree): -416.862685
Heat capacity at 298.15 K (cal/mol K): 27.54
Atomization energy at 0 K (kcal/mol): -1579.17032413
Atomization energy at 298.15 K (kcal/mol): -1587.985570562
Atomization enthalpy at 298.15 K (kcal/mol): -1596.281867051
Atomization free energy at 298.15 K (kcal/mol): -1475.835279555