Molecule SMILES: Cc1ccc([nH]1)O
Rotational constants A, B, C (GHz): 6.51354, 2.06991, 1.58627
Dipole moment mu (Debye): 0.8444
Isotropic polarizability alpha (Bohr^3): 60.4
HOMO energy (Hartree): -0.1738
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 755.0624
Zero-point vibrational energy (Hartree): 0.113974
Internal energy at 0 K (Hartree): -324.615795
Internal energy at 298.15 K (Hartree): -324.608802
Enthalpy at 298.15 K (Hartree): -324.607858
Free energy at 298.15 K (Hartree): -324.646355
Heat capacity at 298.15 K (cal/mol K): 25.805
Atomization energy at 0 K (kcal/mol): -1400.339044256
Atomization energy at 298.15 K (kcal/mol): -1408.3937497801
Atomization enthalpy at 298.15 K (kcal/mol): -1416.098932791
Atomization free energy at 298.15 K (kcal/mol): -1308.2633936681