Molecule SMILES: c1cc(ccc1O)O
Rotational constants A, B, C (GHz): 5.64257, 1.48246, 1.17401
Dipole moment mu (Debye): 0.0009
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 945.5063
Zero-point vibrational energy (Hartree): 0.108549
Internal energy at 0 K (Hartree): -382.607823
Internal energy at 298.15 K (Hartree): -382.601075
Enthalpy at 298.15 K (Hartree): -382.60013
Free energy at 298.15 K (Hartree): -382.638332
Heat capacity at 298.15 K (cal/mol K): 26.67
Atomization energy at 0 K (kcal/mol): -1503.7594300551
Atomization energy at 298.15 K (kcal/mol): -1511.9685027931
Atomization enthalpy at 298.15 K (kcal/mol): -1519.672430786
Atomization free energy at 298.15 K (kcal/mol): -1409.2622222361