Molecule SMILES: CC12CCN1C(=O)C2
Rotational constants A, B, C (GHz): 3.45411, 2.043, 1.59541
Dipole moment mu (Debye): 3.7854
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 848.3384
Zero-point vibrational energy (Hartree): 0.142373
Internal energy at 0 K (Hartree): -363.861603
Internal energy at 298.15 K (Hartree): -363.854349
Enthalpy at 298.15 K (Hartree): -363.853405
Free energy at 298.15 K (Hartree): -363.892844
Heat capacity at 298.15 K (cal/mol K): 27.951
Atomization energy at 0 K (kcal/mol): -1650.395105666
Atomization energy at 298.15 K (kcal/mol): -1660.9523170821
Atomization enthalpy at 298.15 K (kcal/mol): -1670.435860599
Atomization free energy at 298.15 K (kcal/mol): -1536.2487085301