Molecule SMILES: Cc1c(c(c[nH]1)O)O
Rotational constants A, B, C (GHz): 3.34843, 1.97466, 1.25648
Dipole moment mu (Debye): 2.6253
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.1821
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 920.9493
Zero-point vibrational energy (Hartree): 0.118155
Internal energy at 0 K (Hartree): -399.82668
Internal energy at 298.15 K (Hartree): -399.818274
Enthalpy at 298.15 K (Hartree): -399.81733
Free energy at 298.15 K (Hartree): -399.859099
Heat capacity at 298.15 K (cal/mol K): 30.604
Atomization energy at 0 K (kcal/mol): -1492.1473760101
Atomization energy at 298.15 K (kcal/mol): -1500.203964061
Atomization enthalpy at 298.15 K (kcal/mol): -1508.5015155681
Atomization free energy at 298.15 K (kcal/mol): -1391.855122576