Molecule SMILES: Cc1c(c(c([nH]1)C)O)O
Rotational constants A, B, C (GHz): 2.28303, 1.55171, 0.93721
Dipole moment mu (Debye): 2.3607
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.1739
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1238.0367
Zero-point vibrational energy (Hartree): 0.145556
Internal energy at 0 K (Hartree): -439.122593
Internal energy at 298.15 K (Hartree): -439.112315
Enthalpy at 298.15 K (Hartree): -439.111371
Free energy at 298.15 K (Hartree): -439.157454
Heat capacity at 298.15 K (cal/mol K): 36.589
Atomization energy at 0 K (kcal/mol): -1773.6447758651
Atomization energy at 298.15 K (kcal/mol): -1783.192952809
Atomization enthalpy at 298.15 K (kcal/mol): -1793.268864822
Atomization free energy at 298.15 K (kcal/mol): -1652.386819232