Molecule SMILES: C(=O)Nc1nc(on1)N
Rotational constants A, B, C (GHz): 6.0437, 0.97019, 0.83635
Dipole moment mu (Debye): 5.6828
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1265.3631
Zero-point vibrational energy (Hartree): 0.090358
Internal energy at 0 K (Hartree): -486.094088
Internal energy at 298.15 K (Hartree): -486.086265
Enthalpy at 298.15 K (Hartree): -486.085321
Free energy at 298.15 K (Hartree): -486.126946
Heat capacity at 298.15 K (cal/mol K): 28.171
Atomization energy at 0 K (kcal/mol): -1310.287737702
Atomization energy at 298.15 K (kcal/mol): -1316.931802994
Atomization enthalpy at 298.15 K (kcal/mol): -1324.042734982
Atomization free energy at 298.15 K (kcal/mol): -1220.275964215