Molecule SMILES: CC1N2CC(=O)C12C
Rotational constants A, B, C (GHz): 2.67454, 2.12203, 1.66302
Dipole moment mu (Debye): 2.329
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 873.6979
Zero-point vibrational energy (Hartree): 0.140783
Internal energy at 0 K (Hartree): -363.844019
Internal energy at 298.15 K (Hartree): -363.835939
Enthalpy at 298.15 K (Hartree): -363.834995
Free energy at 298.15 K (Hartree): -363.876278
Heat capacity at 298.15 K (cal/mol K): 29.794
Atomization energy at 0 K (kcal/mol): -1639.36098741
Atomization energy at 298.15 K (kcal/mol): -1649.399876392
Atomization enthalpy at 298.15 K (kcal/mol): -1658.883419909
Atomization free energy at 298.15 K (kcal/mol): -1525.853394436