Molecule SMILES: Cc1c(c([nH]n1)CO)O
Rotational constants A, B, C (GHz): 3.22011, 1.18396, 0.8849
Dipole moment mu (Debye): 2.1111
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1280.8909
Zero-point vibrational energy (Hartree): 0.135499
Internal energy at 0 K (Hartree): -455.158273
Internal energy at 298.15 K (Hartree): -455.148661
Enthalpy at 298.15 K (Hartree): -455.147717
Free energy at 298.15 K (Hartree): -455.193129
Heat capacity at 298.15 K (cal/mol K): 33.818
Atomization energy at 0 K (kcal/mol): -1647.430125641
Atomization energy at 298.15 K (kcal/mol): -1656.507043326
Atomization enthalpy at 298.15 K (kcal/mol): -1665.989959334
Atomization free energy at 298.15 K (kcal/mol): -1532.54640543