Molecule SMILES: Cn1nc(c(n1)O)N
Rotational constants A, B, C (GHz): 3.73734, 1.87333, 1.26102
Dipole moment mu (Debye): 1.1035
Isotropic polarizability alpha (Bohr^3): 62.18
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 914.5018
Zero-point vibrational energy (Hartree): 0.108357
Internal energy at 0 K (Hartree): -412.042003
Internal energy at 298.15 K (Hartree): -412.034119
Enthalpy at 298.15 K (Hartree): -412.033175
Free energy at 298.15 K (Hartree): -412.074171
Heat capacity at 298.15 K (cal/mol K): 28.153
Atomization energy at 0 K (kcal/mol): -1317.785215234
Atomization energy at 298.15 K (kcal/mol): -1325.279555221
Atomization enthalpy at 298.15 K (kcal/mol): -1332.984110723
Atomization free energy at 298.15 K (kcal/mol): -1223.352640842