Molecule SMILES: CNC1=NCC(=O)N1C
Rotational constants A, B, C (GHz): 3.19219, 1.28226, 0.93164
Dipole moment mu (Debye): 4.1951
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1240.1094
Zero-point vibrational energy (Hartree): 0.14831
Internal energy at 0 K (Hartree): -435.323899
Internal energy at 298.15 K (Hartree): -435.314643
Enthalpy at 298.15 K (Hartree): -435.313699
Free energy at 298.15 K (Hartree): -435.357997
Heat capacity at 298.15 K (cal/mol K): 32.921
Atomization energy at 0 K (kcal/mol): -1739.09099278
Atomization energy at 298.15 K (kcal/mol): -1749.279856413
Atomization enthalpy at 298.15 K (kcal/mol): -1759.355768426
Atomization free energy at 298.15 K (kcal/mol): -1616.994056614