Molecule SMILES: c1c(c(ncn1)O)N
Rotational constants A, B, C (GHz): 3.44213, 2.3887, 1.41192
Dipole moment mu (Debye): 2.8143
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 804.8936
Zero-point vibrational energy (Hartree): 0.098705
Internal energy at 0 K (Hartree): -394.845652
Internal energy at 298.15 K (Hartree): -394.83919
Enthalpy at 298.15 K (Hartree): -394.838245
Free energy at 298.15 K (Hartree): -394.87596
Heat capacity at 298.15 K (cal/mol K): 25.035
Atomization energy at 0 K (kcal/mol): -1343.519986833
Atomization energy at 298.15 K (kcal/mol): -1351.018719383
Atomization enthalpy at 298.15 K (kcal/mol): -1358.129651371
Atomization free energy at 298.15 K (kcal/mol): -1254.913833506