Molecule SMILES: CN1C(=O)CNCC1=O
Rotational constants A, B, C (GHz): 2.15214, 1.94684, 1.06178
Dipole moment mu (Debye): 2.7715
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1089.8621
Zero-point vibrational energy (Hartree): 0.137536
Internal energy at 0 K (Hartree): -455.209611
Internal energy at 298.15 K (Hartree): -455.201216
Enthalpy at 298.15 K (Hartree): -455.200272
Free energy at 298.15 K (Hartree): -455.243201
Heat capacity at 298.15 K (cal/mol K): 30.454
Atomization energy at 0 K (kcal/mol): -1679.645182683
Atomization energy at 298.15 K (kcal/mol): -1689.485778821
Atomization enthalpy at 298.15 K (kcal/mol): -1698.968694829
Atomization free energy at 298.15 K (kcal/mol): -1563.967036078