Molecule SMILES: CNC1C(=O)CNC1=O
Rotational constants A, B, C (GHz): 2.1821, 1.67692, 0.98503
Dipole moment mu (Debye): 2.7054
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1165.5437
Zero-point vibrational energy (Hartree): 0.136153
Internal energy at 0 K (Hartree): -455.187897
Internal energy at 298.15 K (Hartree): -455.179161
Enthalpy at 298.15 K (Hartree): -455.178217
Free energy at 298.15 K (Hartree): -455.221771
Heat capacity at 298.15 K (cal/mol K): 31.631
Atomization energy at 0 K (kcal/mol): -1666.0194522571
Atomization energy at 298.15 K (kcal/mol): -1675.646067826
Atomization enthalpy at 298.15 K (kcal/mol): -1685.128983834
Atomization free energy at 298.15 K (kcal/mol): -1550.519518208