Molecule SMILES: Cc1cc([nH]c1)O
Rotational constants A, B, C (GHz): 7.07489, 1.96699, 1.55388
Dipole moment mu (Debye): 0.8606
Isotropic polarizability alpha (Bohr^3): 59.72
HOMO energy (Hartree): -0.1782
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 766.9122
Zero-point vibrational energy (Hartree): 0.113849
Internal energy at 0 K (Hartree): -324.614194
Internal energy at 298.15 K (Hartree): -324.607134
Enthalpy at 298.15 K (Hartree): -324.606189
Free energy at 298.15 K (Hartree): -324.644825
Heat capacity at 298.15 K (cal/mol K): 26.021
Atomization energy at 0 K (kcal/mol): -1399.334402347
Atomization energy at 298.15 K (kcal/mol): -1407.347064768
Atomization enthalpy at 298.15 K (kcal/mol): -1415.05162027
Atomization free energy at 298.15 K (kcal/mol): -1307.3033048981