Molecule SMILES: CNC(=N)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.53392, 1.04139, 0.80965
Dipole moment mu (Debye): 3.7825
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0837
HOMO-LUMO gap (Hartree): 0.1348
Electronic spatial extent r2 (Bohr^2): 1382.4621
Zero-point vibrational energy (Hartree): 0.135511
Internal energy at 0 K (Hartree): -451.350673
Internal energy at 298.15 K (Hartree): -451.340618
Enthalpy at 298.15 K (Hartree): -451.339674
Free energy at 298.15 K (Hartree): -451.386676
Heat capacity at 298.15 K (cal/mol K): 35.322
Atomization energy at 0 K (kcal/mol): -1607.287747402
Atomization energy at 298.15 K (kcal/mol): -1616.086051091
Atomization enthalpy at 298.15 K (kcal/mol): -1625.568967099
Atomization free energy at 298.15 K (kcal/mol): -1492.763589848