Molecule SMILES: c1c(c(c([nH]1)N)O)N
Rotational constants A, B, C (GHz): 3.42195, 1.9599, 1.26284
Dipole moment mu (Debye): 1.9365
Isotropic polarizability alpha (Bohr^3): 63.99
HOMO energy (Hartree): -0.1772
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 914.7109
Zero-point vibrational energy (Hartree): 0.12054
Internal energy at 0 K (Hartree): -395.995393
Internal energy at 298.15 K (Hartree): -395.987162
Enthalpy at 298.15 K (Hartree): -395.986218
Free energy at 298.15 K (Hartree): -396.02765
Heat capacity at 298.15 K (cal/mol K): 30.437
Atomization energy at 0 K (kcal/mol): -1437.141192088
Atomization energy at 298.15 K (kcal/mol): -1445.306966705
Atomization enthalpy at 298.15 K (kcal/mol): -1453.604518212
Atomization free energy at 298.15 K (kcal/mol): -1336.38709203