Molecule SMILES: C1CNC(=NC1)C(=O)N
Rotational constants A, B, C (GHz): 3.41332, 1.22704, 0.93283
Dipole moment mu (Debye): 1.8951
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1234.9013
Zero-point vibrational energy (Hartree): 0.15052
Internal energy at 0 K (Hartree): -435.330639
Internal energy at 298.15 K (Hartree): -435.322118
Enthalpy at 298.15 K (Hartree): -435.321174
Free energy at 298.15 K (Hartree): -435.364049
Heat capacity at 298.15 K (cal/mol K): 31.963
Atomization energy at 0 K (kcal/mol): -1743.32040344
Atomization energy at 298.15 K (kcal/mol): -1753.970486188
Atomization enthalpy at 298.15 K (kcal/mol): -1764.046398201
Atomization free energy at 298.15 K (kcal/mol): -1620.791741082