Molecule SMILES: C(=O)NC(=N)C(=O)N
Rotational constants A, B, C (GHz): 4.89786, 1.34037, 1.05237
Dipole moment mu (Debye): 1.6981
Isotropic polarizability alpha (Bohr^3): 57.54
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1022.3411
Zero-point vibrational energy (Hartree): 0.09648
Internal energy at 0 K (Hartree): -431.991629
Internal energy at 298.15 K (Hartree): -431.983893
Enthalpy at 298.15 K (Hartree): -431.982949
Free energy at 298.15 K (Hartree): -432.024012
Heat capacity at 298.15 K (cal/mol K): 27.453
Atomization energy at 0 K (kcal/mol): -1298.446015363
Atomization energy at 298.15 K (kcal/mol): -1305.144673938
Atomization enthalpy at 298.15 K (kcal/mol): -1312.256233435
Atomization free energy at 298.15 K (kcal/mol): -1210.8859195391