Molecule SMILES: CNC(=O)CNC(=O)N
Rotational constants A, B, C (GHz): 2.81231, 1.01299, 0.83845
Dipole moment mu (Debye): 4.0677
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1396.6718
Zero-point vibrational energy (Hartree): 0.148008
Internal energy at 0 K (Hartree): -472.4795
Internal energy at 298.15 K (Hartree): -472.469365
Enthalpy at 298.15 K (Hartree): -472.468421
Free energy at 298.15 K (Hartree): -472.51554
Heat capacity at 298.15 K (cal/mol K): 35.515
Atomization energy at 0 K (kcal/mol): -1700.056167926
Atomization energy at 298.15 K (kcal/mol): -1709.692823639
Atomization enthalpy at 298.15 K (kcal/mol): -1719.768735652
Atomization free energy at 298.15 K (kcal/mol): -1578.921830566