Molecule SMILES: c1(c([nH]c(n1)O)O)N
Rotational constants A, B, C (GHz): 3.66402, 1.82278, 1.22372
Dipole moment mu (Debye): 1.1873
Isotropic polarizability alpha (Bohr^3): 56.41
HOMO energy (Hartree): -0.1691
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 902.8649
Zero-point vibrational energy (Hartree): 0.096397
Internal energy at 0 K (Hartree): -431.946686
Internal energy at 298.15 K (Hartree): -431.938945
Enthalpy at 298.15 K (Hartree): -431.938001
Free energy at 298.15 K (Hartree): -431.978235
Heat capacity at 298.15 K (cal/mol K): 28.682
Atomization energy at 0 K (kcal/mol): -1270.243878376
Atomization energy at 298.15 K (kcal/mol): -1276.939399406
Atomization enthalpy at 298.15 K (kcal/mol): -1284.050958903
Atomization free energy at 298.15 K (kcal/mol): -1182.160440046