Molecule SMILES: c1c(nc(nc1N)O)N
Rotational constants A, B, C (GHz): 2.06609, 1.86035, 0.97993
Dipole moment mu (Debye): 3.9368
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1128.2623
Zero-point vibrational energy (Hartree): 0.115863
Internal energy at 0 K (Hartree): -450.219619
Internal energy at 298.15 K (Hartree): -450.211853
Enthalpy at 298.15 K (Hartree): -450.210909
Free energy at 298.15 K (Hartree): -450.251401
Heat capacity at 298.15 K (cal/mol K): 30.863
Atomization energy at 0 K (kcal/mol): -1525.39280283
Atomization energy at 298.15 K (kcal/mol): -1533.850369132
Atomization enthalpy at 298.15 K (kcal/mol): -1542.14729313
Atomization free energy at 298.15 K (kcal/mol): -1421.590891559