Molecule SMILES: NC1CCN(C=O)C1=O
Rotational constants A, B, C (GHz): 2.97852, 1.33533, 0.95912
Dipole moment mu (Debye): 4.876
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1186.0635
Zero-point vibrational energy (Hartree): 0.137147
Internal energy at 0 K (Hartree): -455.200392
Internal energy at 298.15 K (Hartree): -455.191774
Enthalpy at 298.15 K (Hartree): -455.19083
Free energy at 298.15 K (Hartree): -455.23401
Heat capacity at 298.15 K (cal/mol K): 31.076
Atomization energy at 0 K (kcal/mol): -1673.860177212
Atomization energy at 298.15 K (kcal/mol): -1683.560838843
Atomization enthalpy at 298.15 K (kcal/mol): -1693.043754851
Atomization free energy at 298.15 K (kcal/mol): -1558.199600859