Molecule SMILES: CC1NC(=O)CC11CN1
Rotational constants A, B, C (GHz): 2.58352, 1.44458, 1.09072
Dipole moment mu (Debye): 4.7267
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1146.5546
Zero-point vibrational energy (Hartree): 0.160659
Internal energy at 0 K (Hartree): -419.231367
Internal energy at 298.15 K (Hartree): -419.223005
Enthalpy at 298.15 K (Hartree): -419.222061
Free energy at 298.15 K (Hartree): -419.264392
Heat capacity at 298.15 K (cal/mol K): 32.335
Atomization energy at 0 K (kcal/mol): -1829.630501336
Atomization energy at 298.15 K (kcal/mol): -1841.269538268
Atomization enthalpy at 298.15 K (kcal/mol): -1851.938446286
Atomization free energy at 298.15 K (kcal/mol): -1700.482874046