Molecule SMILES: C1CN1C2=NCC(=O)N2
Rotational constants A, B, C (GHz): 4.7895, 1.06578, 0.91786
Dipole moment mu (Debye): 3.5871
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1233.2117
Zero-point vibrational energy (Hartree): 0.125902
Internal energy at 0 K (Hartree): -434.091529
Internal energy at 298.15 K (Hartree): -434.083825
Enthalpy at 298.15 K (Hartree): -434.082881
Free energy at 298.15 K (Hartree): -434.124272
Heat capacity at 298.15 K (cal/mol K): 28.67
Atomization energy at 0 K (kcal/mol): -1593.619346364
Atomization energy at 298.15 K (kcal/mol): -1603.004998477
Atomization enthalpy at 298.15 K (kcal/mol): -1611.89491848
Atomization free energy at 298.15 K (kcal/mol): -1484.0430972751