Molecule SMILES: CN1CCN(C(=O)C1)C
Rotational constants A, B, C (GHz): 2.93741, 1.29779, 0.94095
Dipole moment mu (Debye): 3.6707
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1284.1889
Zero-point vibrational energy (Hartree): 0.183832
Internal energy at 0 K (Hartree): -420.438995
Internal energy at 298.15 K (Hartree): -420.429821
Enthalpy at 298.15 K (Hartree): -420.428877
Free energy at 298.15 K (Hartree): -420.472795
Heat capacity at 298.15 K (cal/mol K): 34.032
Atomization energy at 0 K (kcal/mol): -1959.576320074
Atomization energy at 298.15 K (kcal/mol): -1972.482925186
Atomization enthalpy at 298.15 K (kcal/mol): -1984.337825214
Atomization free energy at 298.15 K (kcal/mol): -1817.544050487