Molecule SMILES: CN1C(=O)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.29922, 2.11862, 1.19875
Dipole moment mu (Debye): 1.5776
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 982.79
Zero-point vibrational energy (Hartree): 0.113636
Internal energy at 0 K (Hartree): -453.997554
Internal energy at 298.15 K (Hartree): -453.989736
Enthalpy at 298.15 K (Hartree): -453.988791
Free energy at 298.15 K (Hartree): -454.03094
Heat capacity at 298.15 K (cal/mol K): 28.023
Atomization energy at 0 K (kcal/mol): -1546.920126584
Atomization energy at 298.15 K (kcal/mol): -1555.345689927
Atomization enthalpy at 298.15 K (kcal/mol): -1563.641986416
Atomization free energy at 298.15 K (kcal/mol): -1444.484929915