Molecule SMILES: NC(=O)CC(=O)C1CN1
Rotational constants A, B, C (GHz): 4.28559, 0.84711, 0.76883
Dipole moment mu (Debye): 2.712
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1459.1823
Zero-point vibrational energy (Hartree): 0.135901
Internal energy at 0 K (Hartree): -455.17186
Internal energy at 298.15 K (Hartree): -455.162848
Enthalpy at 298.15 K (Hartree): -455.161904
Free energy at 298.15 K (Hartree): -455.20725
Heat capacity at 298.15 K (cal/mol K): 32.308
Atomization energy at 0 K (kcal/mol): -1655.956090424
Atomization energy at 298.15 K (kcal/mol): -1665.409513509
Atomization enthalpy at 298.15 K (kcal/mol): -1674.892429517
Atomization free energy at 298.15 K (kcal/mol): -1541.407460019