Molecule SMILES: Cc1cc(c([nH]1)O)CO
Rotational constants A, B, C (GHz): 3.49738, 1.11372, 0.87166
Dipole moment mu (Debye): 1.5459
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.1724
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1319.4241
Zero-point vibrational energy (Hartree): 0.148123
Internal energy at 0 K (Hartree): -439.124616
Internal energy at 298.15 K (Hartree): -439.115573
Enthalpy at 298.15 K (Hartree): -439.114628
Free energy at 298.15 K (Hartree): -439.158217
Heat capacity at 298.15 K (cal/mol K): 33.876
Atomization energy at 0 K (kcal/mol): -1774.9142265721
Atomization energy at 298.15 K (kcal/mol): -1785.237377131
Atomization enthalpy at 298.15 K (kcal/mol): -1795.312661635
Atomization free energy at 298.15 K (kcal/mol): -1652.865608599