Molecule SMILES: CNC(=N)C(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.57326, 1.03895, 0.80947
Dipole moment mu (Debye): 3.7518
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.095
HOMO-LUMO gap (Hartree): 0.1326
Electronic spatial extent r2 (Bohr^2): 1363.5731
Zero-point vibrational energy (Hartree): 0.123444
Internal energy at 0 K (Hartree): -471.252786
Internal energy at 298.15 K (Hartree): -471.242852
Enthalpy at 298.15 K (Hartree): -471.241908
Free energy at 298.15 K (Hartree): -471.28881
Heat capacity at 298.15 K (cal/mol K): 34.324
Atomization energy at 0 K (kcal/mol): -1558.1337124141
Atomization energy at 298.15 K (kcal/mol): -1566.119391948
Atomization enthalpy at 298.15 K (kcal/mol): -1575.009311951
Atomization free energy at 298.15 K (kcal/mol): -1450.360296682