Molecule SMILES: c1c(nc(c(n1)N)O)N
Rotational constants A, B, C (GHz): 3.18533, 1.44174, 0.99444
Dipole moment mu (Debye): 2.4244
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 1117.7781
Zero-point vibrational energy (Hartree): 0.115144
Internal energy at 0 K (Hartree): -450.195068
Internal energy at 298.15 K (Hartree): -450.187218
Enthalpy at 298.15 K (Hartree): -450.186274
Free energy at 298.15 K (Hartree): -450.226903
Heat capacity at 298.15 K (cal/mol K): 31.042
Atomization energy at 0 K (kcal/mol): -1509.986829371
Atomization energy at 298.15 K (kcal/mol): -1518.391684917
Atomization enthalpy at 298.15 K (kcal/mol): -1526.688608915
Atomization free energy at 298.15 K (kcal/mol): -1406.218176077