Molecule SMILES: Cc1cc([nH]c1O)CO
Rotational constants A, B, C (GHz): 3.24684, 1.04495, 0.82775
Dipole moment mu (Debye): 1.7753
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.1798
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1382.5721
Zero-point vibrational energy (Hartree): 0.146902
Internal energy at 0 K (Hartree): -439.119532
Internal energy at 298.15 K (Hartree): -439.109772
Enthalpy at 298.15 K (Hartree): -439.108828
Free energy at 298.15 K (Hartree): -439.154835
Heat capacity at 298.15 K (cal/mol K): 34.983
Atomization energy at 0 K (kcal/mol): -1771.723970816
Atomization energy at 298.15 K (kcal/mol): -1781.597197422
Atomization enthalpy at 298.15 K (kcal/mol): -1791.673109435
Atomization free energy at 298.15 K (kcal/mol): -1650.743373161