Molecule SMILES: CN(C(=O)C#N)C(=N)N
Rotational constants A, B, C (GHz): 3.20895, 1.23212, 0.89754
Dipole moment mu (Debye): 3.4978
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1209.0362
Zero-point vibrational energy (Hartree): 0.112432
Internal energy at 0 K (Hartree): -450.166488
Internal energy at 298.15 K (Hartree): -450.157326
Enthalpy at 298.15 K (Hartree): -450.156382
Free energy at 298.15 K (Hartree): -450.200855
Heat capacity at 298.15 K (cal/mol K): 32.692
Atomization energy at 0 K (kcal/mol): -1492.052622151
Atomization energy at 298.15 K (kcal/mol): -1499.634185889
Atomization enthalpy at 298.15 K (kcal/mol): -1507.931109887
Atomization free energy at 298.15 K (kcal/mol): -1389.872821645