Molecule SMILES: C(c1[nH]c(c(n1)N)O)O
Rotational constants A, B, C (GHz): 3.39352, 1.08732, 0.85408
Dipole moment mu (Debye): 1.0535
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.1924
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1300.6292
Zero-point vibrational energy (Hartree): 0.125671
Internal energy at 0 K (Hartree): -471.2302
Internal energy at 298.15 K (Hartree): -471.221351
Enthalpy at 298.15 K (Hartree): -471.220407
Free energy at 298.15 K (Hartree): -471.264
Heat capacity at 298.15 K (cal/mol K): 32.571
Atomization energy at 0 K (kcal/mol): -1543.9607941401
Atomization energy at 298.15 K (kcal/mol): -1552.627320939
Atomization enthalpy at 298.15 K (kcal/mol): -1561.517240942
Atomization free energy at 298.15 K (kcal/mol): -1434.791798392