Molecule SMILES: Cc1ccc([nH]c1=O)O
Rotational constants A, B, C (GHz): 3.17383, 1.35548, 0.95538
Dipole moment mu (Debye): 3.0975
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1173.7912
Zero-point vibrational energy (Hartree): 0.124643
Internal energy at 0 K (Hartree): -437.96788
Internal energy at 298.15 K (Hartree): -437.959374
Enthalpy at 298.15 K (Hartree): -437.958429
Free energy at 298.15 K (Hartree): -438.001087
Heat capacity at 298.15 K (cal/mol K): 31.372
Atomization energy at 0 K (kcal/mol): -1676.9035958621
Atomization energy at 298.15 K (kcal/mol): -1685.7866132661
Atomization enthalpy at 298.15 K (kcal/mol): -1694.6759057601
Atomization free energy at 298.15 K (kcal/mol): -1567.978701115