Molecule SMILES: CC1CC11CC(=O)N1
Rotational constants A, B, C (GHz): 5.02634, 1.29784, 1.19581
Dipole moment mu (Debye): 3.8489
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1039.0435
Zero-point vibrational energy (Hartree): 0.141377
Internal energy at 0 K (Hartree): -363.872183
Internal energy at 298.15 K (Hartree): -363.864218
Enthalpy at 298.15 K (Hartree): -363.863274
Free energy at 298.15 K (Hartree): -363.904564
Heat capacity at 298.15 K (cal/mol K): 29.828
Atomization energy at 0 K (kcal/mol): -1657.0341508861
Atomization energy at 298.15 K (kcal/mol): -1667.1452034031
Atomization enthalpy at 298.15 K (kcal/mol): -1676.62874692
Atomization free energy at 298.15 K (kcal/mol): -1543.6031140101