Molecule SMILES: CNC(=O)C(=N)NC=O
Rotational constants A, B, C (GHz): 4.65689, 0.87345, 0.73893
Dipole moment mu (Debye): 1.9592
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1469.1247
Zero-point vibrational energy (Hartree): 0.124787
Internal energy at 0 K (Hartree): -471.27694
Internal energy at 298.15 K (Hartree): -471.267644
Enthalpy at 298.15 K (Hartree): -471.2667
Free energy at 298.15 K (Hartree): -471.311868
Heat capacity at 298.15 K (cal/mol K): 31.965
Atomization energy at 0 K (kcal/mol): -1573.2905648
Atomization energy at 298.15 K (kcal/mol): -1581.676595076
Atomization enthalpy at 298.15 K (kcal/mol): -1590.566515079
Atomization free energy at 298.15 K (kcal/mol): -1464.829399204