Molecule SMILES: c1c([nH]c(n1)CO)O
Rotational constants A, B, C (GHz): 4.78017, 1.39552, 1.12212
Dipole moment mu (Debye): 2.3368
Isotropic polarizability alpha (Bohr^3): 60.46
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1000.4317
Zero-point vibrational energy (Hartree): 0.10835
Internal energy at 0 K (Hartree): -415.885677
Internal energy at 298.15 K (Hartree): -415.878111
Enthalpy at 298.15 K (Hartree): -415.877167
Free energy at 298.15 K (Hartree): -415.917935
Heat capacity at 298.15 K (cal/mol K): 27.516
Atomization energy at 0 K (kcal/mol): -1380.564353139
Atomization energy at 298.15 K (kcal/mol): -1388.258868497
Atomization enthalpy at 298.15 K (kcal/mol): -1395.963423999
Atomization free energy at 298.15 K (kcal/mol): -1286.548444723