Molecule SMILES: CCC1C(C=O)N1CC
Rotational constants A, B, C (GHz): 2.37226, 1.17783, 0.99266
Dipole moment mu (Debye): 1.4986
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1351.7151
Zero-point vibrational energy (Hartree): 0.191888
Internal energy at 0 K (Hartree): -404.334216
Internal energy at 298.15 K (Hartree): -404.323823
Enthalpy at 298.15 K (Hartree): -404.322879
Free energy at 298.15 K (Hartree): -404.369917
Heat capacity at 298.15 K (cal/mol K): 37.337
Atomization energy at 0 K (kcal/mol): -2042.4307259071
Atomization energy at 298.15 K (kcal/mol): -2055.4615778011
Atomization enthalpy at 298.15 K (kcal/mol): -2067.909473834
Atomization free energy at 298.15 K (kcal/mol): -1895.2139769621