Molecule SMILES: COc1c([nH]nn1)O
Rotational constants A, B, C (GHz): 3.55252, 1.94472, 1.26679
Dipole moment mu (Debye): 3.0748
Isotropic polarizability alpha (Bohr^3): 56.66
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 890.2907
Zero-point vibrational energy (Hartree): 0.095895
Internal energy at 0 K (Hartree): -431.895237
Internal energy at 298.15 K (Hartree): -431.887727
Enthalpy at 298.15 K (Hartree): -431.886783
Free energy at 298.15 K (Hartree): -431.927479
Heat capacity at 298.15 K (cal/mol K): 26.348
Atomization energy at 0 K (kcal/mol): -1237.9591678351
Atomization energy at 298.15 K (kcal/mol): -1244.799643444
Atomization enthalpy at 298.15 K (kcal/mol): -1251.911202941
Atomization free energy at 298.15 K (kcal/mol): -1150.310593242