Molecule SMILES: COc1c[nH]cc1OC
Rotational constants A, B, C (GHz): 2.58641, 1.33841, 0.892
Dipole moment mu (Debye): 2.6864
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1297.2867
Zero-point vibrational energy (Hartree): 0.146927
Internal energy at 0 K (Hartree): -439.085613
Internal energy at 298.15 K (Hartree): -439.076183
Enthalpy at 298.15 K (Hartree): -439.075239
Free energy at 298.15 K (Hartree): -439.120044
Heat capacity at 298.15 K (cal/mol K): 33.809
Atomization energy at 0 K (kcal/mol): -1750.4394930451
Atomization energy at 298.15 K (kcal/mol): -1760.5197976211
Atomization enthalpy at 298.15 K (kcal/mol): -1770.595709634
Atomization free energy at 298.15 K (kcal/mol): -1628.9117075421