Molecule SMILES: c1c(c([nH]n1)O)CO
Rotational constants A, B, C (GHz): 3.77556, 1.86484, 1.29166
Dipole moment mu (Debye): 1.8665
Isotropic polarizability alpha (Bohr^3): 59.04
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 881.6558
Zero-point vibrational energy (Hartree): 0.109654
Internal energy at 0 K (Hartree): -415.872085
Internal energy at 298.15 K (Hartree): -415.865092
Enthalpy at 298.15 K (Hartree): -415.864148
Free energy at 298.15 K (Hartree): -415.903301
Heat capacity at 298.15 K (cal/mol K): 26.262
Atomization energy at 0 K (kcal/mol): -1372.0352508111
Atomization energy at 298.15 K (kcal/mol): -1380.089328826
Atomization enthalpy at 298.15 K (kcal/mol): -1387.793884328
Atomization free energy at 298.15 K (kcal/mol): -1277.365478017