Molecule SMILES: Cc1ccc(oc1=O)O
Rotational constants A, B, C (GHz): 3.19928, 1.39602, 0.97775
Dipole moment mu (Debye): 2.711
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1723
Electronic spatial extent r2 (Bohr^2): 1141.0282
Zero-point vibrational energy (Hartree): 0.112296
Internal energy at 0 K (Hartree): -457.842171
Internal energy at 298.15 K (Hartree): -457.834207
Enthalpy at 298.15 K (Hartree): -457.833262
Free energy at 298.15 K (Hartree): -457.874626
Heat capacity at 298.15 K (cal/mol K): 29.953
Atomization energy at 0 K (kcal/mol): -1610.2910054761
Atomization energy at 298.15 K (kcal/mol): -1618.6255800141
Atomization enthalpy at 298.15 K (kcal/mol): -1626.9218765031
Atomization free energy at 298.15 K (kcal/mol): -1507.631788094