Molecule SMILES: Cc1ccc(o1)OC
Rotational constants A, B, C (GHz): 4.32855, 1.57217, 1.17025
Dipole moment mu (Debye): 1.2523
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.1846
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1013.8548
Zero-point vibrational energy (Hartree): 0.129653
Internal energy at 0 K (Hartree): -383.766607
Internal energy at 298.15 K (Hartree): -383.758446
Enthalpy at 298.15 K (Hartree): -383.757502
Free energy at 298.15 K (Hartree): -383.800986
Heat capacity at 298.15 K (cal/mol K): 28.692
Atomization energy at 0 K (kcal/mol): -1603.0551991971
Atomization energy at 298.15 K (kcal/mol): -1612.154707206
Atomization enthalpy at 298.15 K (kcal/mol): -1621.045254718
Atomization free energy at 298.15 K (kcal/mol): -1497.615489436