Molecule SMILES: COc1c[nH]c(n1)O
Rotational constants A, B, C (GHz): 4.87413, 1.50965, 1.16107
Dipole moment mu (Debye): 1.4538
Isotropic polarizability alpha (Bohr^3): 60.01
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 969.6656
Zero-point vibrational energy (Hartree): 0.107862
Internal energy at 0 K (Hartree): -415.889463
Internal energy at 298.15 K (Hartree): -415.881836
Enthalpy at 298.15 K (Hartree): -415.880891
Free energy at 298.15 K (Hartree): -415.921614
Heat capacity at 298.15 K (cal/mol K): 27.59
Atomization energy at 0 K (kcal/mol): -1382.940102213
Atomization energy at 298.15 K (kcal/mol): -1390.5963395221
Atomization enthalpy at 298.15 K (kcal/mol): -1398.3002675151
Atomization free energy at 298.15 K (kcal/mol): -1288.857050334