Molecule SMILES: CC1=CNC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 3.12231, 1.4117, 0.97808
Dipole moment mu (Debye): 5.3683
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 1157.1636
Zero-point vibrational energy (Hartree): 0.12657
Internal energy at 0 K (Hartree): -434.135268
Internal energy at 298.15 K (Hartree): -434.12719
Enthalpy at 298.15 K (Hartree): -434.126246
Free energy at 298.15 K (Hartree): -434.167801
Heat capacity at 298.15 K (cal/mol K): 30.756
Atomization energy at 0 K (kcal/mol): -1621.065962515
Atomization energy at 298.15 K (kcal/mol): -1630.216926262
Atomization enthalpy at 298.15 K (kcal/mol): -1639.106846265
Atomization free energy at 298.15 K (kcal/mol): -1511.357936536