Molecule SMILES: CC1NCC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.01669, 1.48314, 1.12962
Dipole moment mu (Debye): 4.4432
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1103.5419
Zero-point vibrational energy (Hartree): 0.161059
Internal energy at 0 K (Hartree): -419.205941
Internal energy at 298.15 K (Hartree): -419.197874
Enthalpy at 298.15 K (Hartree): -419.19693
Free energy at 298.15 K (Hartree): -419.238465
Heat capacity at 298.15 K (cal/mol K): 31.294
Atomization energy at 0 K (kcal/mol): -1813.675457502
Atomization energy at 298.15 K (kcal/mol): -1825.499609589
Atomization enthalpy at 298.15 K (kcal/mol): -1836.168517607
Atomization free energy at 298.15 K (kcal/mol): -1684.213448203