Molecule SMILES: c1cc([nH]c1)O
Rotational constants A, B, C (GHz): 8.91138, 3.62931, 2.57898
Dipole moment mu (Debye): 0.9982
Isotropic polarizability alpha (Bohr^3): 47.38
HOMO energy (Hartree): -0.1814
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 474.5019
Zero-point vibrational energy (Hartree): 0.0864
Internal energy at 0 K (Hartree): -285.320198
Internal energy at 298.15 K (Hartree): -285.314886
Enthalpy at 298.15 K (Hartree): -285.313942
Free energy at 298.15 K (Hartree): -285.348469
Heat capacity at 298.15 K (cal/mol K): 19.901
Atomization energy at 0 K (kcal/mol): -1119.039937245
Atomization energy at 298.15 K (kcal/mol): -1125.483199657
Atomization enthalpy at 298.15 K (kcal/mol): -1131.410022162
Atomization free energy at 298.15 K (kcal/mol): -1048.025998733