Molecule SMILES: NC(=O)C1CCC2CN12
Rotational constants A, B, C (GHz): 3.11485, 1.3835, 1.09186
Dipole moment mu (Debye): 2.6821
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1126.1774
Zero-point vibrational energy (Hartree): 0.161451
Internal energy at 0 K (Hartree): -419.229138
Internal energy at 298.15 K (Hartree): -419.220917
Enthalpy at 298.15 K (Hartree): -419.219973
Free energy at 298.15 K (Hartree): -419.262368
Heat capacity at 298.15 K (cal/mol K): 31.76
Atomization energy at 0 K (kcal/mol): -1828.231783775
Atomization energy at 298.15 K (kcal/mol): -1839.959299476
Atomization enthalpy at 298.15 K (kcal/mol): -1850.628207494
Atomization free energy at 298.15 K (kcal/mol): -1699.21279583