Molecule SMILES: c1c(c(nc(n1)N)N)O
Rotational constants A, B, C (GHz): 3.23416, 1.43285, 0.99401
Dipole moment mu (Debye): 2.213
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1113.9532
Zero-point vibrational energy (Hartree): 0.114988
Internal energy at 0 K (Hartree): -450.200141
Internal energy at 298.15 K (Hartree): -450.192045
Enthalpy at 298.15 K (Hartree): -450.191101
Free energy at 298.15 K (Hartree): -450.23218
Heat capacity at 298.15 K (cal/mol K): 31.611
Atomization energy at 0 K (kcal/mol): -1513.170182528
Atomization energy at 298.15 K (kcal/mol): -1521.42067086
Atomization enthalpy at 298.15 K (kcal/mol): -1529.717594858
Atomization free energy at 298.15 K (kcal/mol): -1409.52954107