Molecule SMILES: C(=O)C(=N)NC(=O)N
Rotational constants A, B, C (GHz): 4.29726, 1.37535, 1.06898
Dipole moment mu (Debye): 5.1033
Isotropic polarizability alpha (Bohr^3): 58.89
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1022.7738
Zero-point vibrational energy (Hartree): 0.095481
Internal energy at 0 K (Hartree): -431.968009
Internal energy at 298.15 K (Hartree): -431.95996
Enthalpy at 298.15 K (Hartree): -431.959016
Free energy at 298.15 K (Hartree): -432.001168
Heat capacity at 298.15 K (cal/mol K): 28.217
Atomization energy at 0 K (kcal/mol): -1283.624252783
Atomization energy at 298.15 K (kcal/mol): -1290.126501041
Atomization enthalpy at 298.15 K (kcal/mol): -1297.238060538
Atomization free energy at 298.15 K (kcal/mol): -1196.551103943