Molecule SMILES: CCN1CC(=O)C12CC2
Rotational constants A, B, C (GHz): 2.5845, 1.3071, 0.9651
Dipole moment mu (Debye): 2.7243
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1273.3184
Zero-point vibrational energy (Hartree): 0.169225
Internal energy at 0 K (Hartree): -403.128025
Internal energy at 298.15 K (Hartree): -403.11889
Enthalpy at 298.15 K (Hartree): -403.117946
Free energy at 298.15 K (Hartree): -403.162052
Heat capacity at 298.15 K (cal/mol K): 34.169
Atomization energy at 0 K (kcal/mol): -1913.386637602
Atomization energy at 298.15 K (kcal/mol): -1925.4297903301
Atomization enthalpy at 298.15 K (kcal/mol): -1936.691694353
Atomization free energy at 298.15 K (kcal/mol): -1778.490400363