Molecule SMILES: C(=N)NC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.47354, 1.23963, 0.98874
Dipole moment mu (Debye): 2.3358
Isotropic polarizability alpha (Bohr^3): 65
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1111.8651
Zero-point vibrational energy (Hartree): 0.108813
Internal energy at 0 K (Hartree): -412.079849
Internal energy at 298.15 K (Hartree): -412.071875
Enthalpy at 298.15 K (Hartree): -412.070931
Free energy at 298.15 K (Hartree): -412.112593
Heat capacity at 298.15 K (cal/mol K): 28.487
Atomization energy at 0 K (kcal/mol): -1341.533920848
Atomization energy at 298.15 K (kcal/mol): -1348.971785025
Atomization enthalpy at 298.15 K (kcal/mol): -1356.676340527
Atomization free energy at 298.15 K (kcal/mol): -1247.46279164