Molecule SMILES: c1c(nc([nH]1)CO)O
Rotational constants A, B, C (GHz): 6.60791, 1.27951, 1.08337
Dipole moment mu (Debye): 3.2586
Isotropic polarizability alpha (Bohr^3): 60.29
HOMO energy (Hartree): -0.1914
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1019.589
Zero-point vibrational energy (Hartree): 0.108278
Internal energy at 0 K (Hartree): -415.892022
Internal energy at 298.15 K (Hartree): -415.884421
Enthalpy at 298.15 K (Hartree): -415.883477
Free energy at 298.15 K (Hartree): -415.924232
Heat capacity at 298.15 K (cal/mol K): 27.587
Atomization energy at 0 K (kcal/mol): -1384.545897744
Atomization energy at 298.15 K (kcal/mol): -1392.218450287
Atomization enthalpy at 298.15 K (kcal/mol): -1399.9230057891
Atomization free energy at 298.15 K (kcal/mol): -1290.499868896