Molecule SMILES: CC1CNC(=O)N2CC12
Rotational constants A, B, C (GHz): 2.35992, 1.77612, 1.36414
Dipole moment mu (Debye): 4.67
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1016.4052
Zero-point vibrational energy (Hartree): 0.161948
Internal energy at 0 K (Hartree): -419.229462
Internal energy at 298.15 K (Hartree): -419.22147
Enthalpy at 298.15 K (Hartree): -419.220526
Free energy at 298.15 K (Hartree): -419.261815
Heat capacity at 298.15 K (cal/mol K): 31.225
Atomization energy at 0 K (kcal/mol): -1828.4350966911
Atomization energy at 298.15 K (kcal/mol): -1840.306311953
Atomization enthalpy at 298.15 K (kcal/mol): -1850.975219971
Atomization free energy at 298.15 K (kcal/mol): -1698.865783353