Molecule SMILES: c1c(c(c[nH]1)O)CO
Rotational constants A, B, C (GHz): 3.22748, 1.7823, 1.17928
Dipole moment mu (Debye): 3.8301
Isotropic polarizability alpha (Bohr^3): 63.46
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 963.363
Zero-point vibrational energy (Hartree): 0.119425
Internal energy at 0 K (Hartree): -399.818632
Internal energy at 298.15 K (Hartree): -399.810646
Enthalpy at 298.15 K (Hartree): -399.809702
Free energy at 298.15 K (Hartree): -399.851193
Heat capacity at 298.15 K (cal/mol K): 29.339
Atomization energy at 0 K (kcal/mol): -1487.097183578
Atomization energy at 298.15 K (kcal/mol): -1495.417325409
Atomization enthalpy at 298.15 K (kcal/mol): -1503.714876916
Atomization free energy at 298.15 K (kcal/mol): -1386.894036422