Molecule SMILES: C(=N)NC(=N)C(=O)C#N
Rotational constants A, B, C (GHz): 4.56839, 0.8794, 0.73744
Dipole moment mu (Debye): 1.4843
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.1322
HOMO-LUMO gap (Hartree): 0.1329
Electronic spatial extent r2 (Bohr^2): 1407.0501
Zero-point vibrational energy (Hartree): 0.089023
Internal energy at 0 K (Hartree): -448.947963
Internal energy at 298.15 K (Hartree): -448.939214
Enthalpy at 298.15 K (Hartree): -448.93827
Free energy at 298.15 K (Hartree): -448.982281
Heat capacity at 298.15 K (cal/mol K): 29.963
Atomization energy at 0 K (kcal/mol): -1355.26883784
Atomization energy at 298.15 K (kcal/mol): -1361.332457307
Atomization enthalpy at 298.15 K (kcal/mol): -1368.443389295
Atomization free energy at 298.15 K (kcal/mol): -1266.429251165