Molecule SMILES: CNC(=O)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.44968, 1.06494, 0.8275
Dipole moment mu (Debye): 2.8066
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0863
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 1347.6079
Zero-point vibrational energy (Hartree): 0.123614
Internal energy at 0 K (Hartree): -471.248816
Internal energy at 298.15 K (Hartree): -471.239219
Enthalpy at 298.15 K (Hartree): -471.238275
Free energy at 298.15 K (Hartree): -471.284505
Heat capacity at 298.15 K (cal/mol K): 33.556
Atomization energy at 0 K (kcal/mol): -1555.642501684
Atomization energy at 298.15 K (kcal/mol): -1563.839651751
Atomization enthalpy at 298.15 K (kcal/mol): -1572.729571754
Atomization free energy at 298.15 K (kcal/mol): -1447.6588704371