Molecule SMILES: NC(=O)C1CC1NC=O
Rotational constants A, B, C (GHz): 3.25119, 0.95228, 0.87332
Dipole moment mu (Debye): 4.9512
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1351.6405
Zero-point vibrational energy (Hartree): 0.13589
Internal energy at 0 K (Hartree): -455.195515
Internal energy at 298.15 K (Hartree): -455.186298
Enthalpy at 298.15 K (Hartree): -455.185354
Free energy at 298.15 K (Hartree): -455.230497
Heat capacity at 298.15 K (cal/mol K): 33.025
Atomization energy at 0 K (kcal/mol): -1670.799815819
Atomization energy at 298.15 K (kcal/mol): -1680.124599559
Atomization enthalpy at 298.15 K (kcal/mol): -1689.607515567
Atomization free energy at 298.15 K (kcal/mol): -1555.995161742