Molecule SMILES: Cc1c(cc([nH]1)O)CO
Rotational constants A, B, C (GHz): 2.4018, 1.24506, 0.8573
Dipole moment mu (Debye): 1.0794
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.1748
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1329.7991
Zero-point vibrational energy (Hartree): 0.146641
Internal energy at 0 K (Hartree): -439.115584
Internal energy at 298.15 K (Hartree): -439.105805
Enthalpy at 298.15 K (Hartree): -439.104861
Free energy at 298.15 K (Hartree): -439.15068
Heat capacity at 298.15 K (cal/mol K): 35.271
Atomization energy at 0 K (kcal/mol): -1769.2465652841
Atomization energy at 298.15 K (kcal/mol): -1779.107869219
Atomization enthalpy at 298.15 K (kcal/mol): -1789.1837812321
Atomization free energy at 298.15 K (kcal/mol): -1648.1360732661