Molecule SMILES: NC1=CNC(=N)C(=O)N1
Rotational constants A, B, C (GHz): 3.1259, 1.43177, 0.98514
Dipole moment mu (Debye): 6.0924
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.1872
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1122.8816
Zero-point vibrational energy (Hartree): 0.115541
Internal energy at 0 K (Hartree): -450.178368
Internal energy at 298.15 K (Hartree): -450.170401
Enthalpy at 298.15 K (Hartree): -450.169457
Free energy at 298.15 K (Hartree): -450.210727
Heat capacity at 298.15 K (cal/mol K): 30.559
Atomization energy at 0 K (kcal/mol): -1499.507429071
Atomization energy at 298.15 K (kcal/mol): -1507.8388660641
Atomization enthalpy at 298.15 K (kcal/mol): -1516.135790062
Atomization free energy at 298.15 K (kcal/mol): -1396.067590493