Molecule SMILES: COc1cc(=O)[nH]nc1
Rotational constants A, B, C (GHz): 3.09655, 1.30148, 0.92173
Dipole moment mu (Debye): 3.5352
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1193.4796
Zero-point vibrational energy (Hartree): 0.114378
Internal energy at 0 K (Hartree): -453.979423
Internal energy at 298.15 K (Hartree): -453.971792
Enthalpy at 298.15 K (Hartree): -453.970847
Free energy at 298.15 K (Hartree): -454.01173
Heat capacity at 298.15 K (cal/mol K): 28.47
Atomization energy at 0 K (kcal/mol): -1535.5427609051
Atomization energy at 298.15 K (kcal/mol): -1544.085668431
Atomization enthalpy at 298.15 K (kcal/mol): -1552.38196492
Atomization free energy at 298.15 K (kcal/mol): -1432.430482025