Molecule SMILES: C(=N)N(C(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 2.25906, 1.68049, 0.96364
Dipole moment mu (Debye): 1.3954
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1132.2863
Zero-point vibrational energy (Hartree): 0.11343
Internal energy at 0 K (Hartree): -487.355711
Internal energy at 298.15 K (Hartree): -487.347074
Enthalpy at 298.15 K (Hartree): -487.34613
Free energy at 298.15 K (Hartree): -487.389861
Heat capacity at 298.15 K (cal/mol K): 31.729
Atomization energy at 0 K (kcal/mol): -1474.115904895
Atomization energy at 298.15 K (kcal/mol): -1482.026283349
Atomization enthalpy at 298.15 K (kcal/mol): -1490.323207347
Atomization free energy at 298.15 K (kcal/mol): -1371.543911264