Molecule SMILES: CC1CC(=O)N2CCC12
Rotational constants A, B, C (GHz): 2.0706, 1.97098, 1.2585
Dipole moment mu (Debye): 3.932
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1065.6392
Zero-point vibrational energy (Hartree): 0.173262
Internal energy at 0 K (Hartree): -403.178836
Internal energy at 298.15 K (Hartree): -403.170826
Enthalpy at 298.15 K (Hartree): -403.169882
Free energy at 298.15 K (Hartree): -403.211518
Heat capacity at 298.15 K (cal/mol K): 31.095
Atomization energy at 0 K (kcal/mol): -1945.270997401
Atomization energy at 298.15 K (kcal/mol): -1958.020097754
Atomization enthalpy at 298.15 K (kcal/mol): -1969.282001777
Atomization free energy at 298.15 K (kcal/mol): -1809.5307605571