Molecule SMILES: c1(c(n[nH]n1)O)O
Rotational constants A, B, C (GHz): 3.80283, 3.70434, 1.87647
Dipole moment mu (Debye): 1.4129
Isotropic polarizability alpha (Bohr^3): 44.41
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 598.3531
Zero-point vibrational energy (Hartree): 0.068039
Internal energy at 0 K (Hartree): -392.627857
Internal energy at 298.15 K (Hartree): -392.621697
Enthalpy at 298.15 K (Hartree): -392.620753
Free energy at 298.15 K (Hartree): -392.657653
Heat capacity at 298.15 K (cal/mol K): 21.908
Atomization energy at 0 K (kcal/mol): -974.366482277
Atomization energy at 298.15 K (kcal/mol): -979.387809295
Atomization enthalpy at 298.15 K (kcal/mol): -984.721008286
Atomization free energy at 298.15 K (kcal/mol): -907.681100847