Molecule SMILES: CC(=O)N1CC2NC2C1
Rotational constants A, B, C (GHz): 3.54561, 1.22138, 1.01235
Dipole moment mu (Debye): 4.7735
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1198.8384
Zero-point vibrational energy (Hartree): 0.160756
Internal energy at 0 K (Hartree): -419.223832
Internal energy at 298.15 K (Hartree): -419.21543
Enthalpy at 298.15 K (Hartree): -419.214486
Free energy at 298.15 K (Hartree): -419.25737
Heat capacity at 298.15 K (cal/mol K): 31.373
Atomization energy at 0 K (kcal/mol): -1824.9022210211
Atomization energy at 298.15 K (kcal/mol): -1836.5161575931
Atomization enthalpy at 298.15 K (kcal/mol): -1847.1850656111
Atomization free energy at 298.15 K (kcal/mol): -1696.076505848