Molecule SMILES: CCN1CC2(O)CC12C
Rotational constants A, B, C (GHz): 2.79629, 1.18715, 1.00121
Dipole moment mu (Debye): 1.7526
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1306.9649
Zero-point vibrational energy (Hartree): 0.191996
Internal energy at 0 K (Hartree): -404.305867
Internal energy at 298.15 K (Hartree): -404.295951
Enthalpy at 298.15 K (Hartree): -404.295007
Free energy at 298.15 K (Hartree): -404.340163
Heat capacity at 298.15 K (cal/mol K): 37.556
Atomization energy at 0 K (kcal/mol): -2024.641473266
Atomization energy at 298.15 K (kcal/mol): -2037.9716469531
Atomization enthalpy at 298.15 K (kcal/mol): -2050.419542986
Atomization free energy at 298.15 K (kcal/mol): -1876.543074176