Molecule SMILES: CC1N2CC11CC(=O)C21
Rotational constants A, B, C (GHz): 3.11796, 1.389, 1.28938
Dipole moment mu (Debye): 3.1498
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1056.0153
Zero-point vibrational energy (Hartree): 0.146689
Internal energy at 0 K (Hartree): -401.809953
Internal energy at 298.15 K (Hartree): -401.802229
Enthalpy at 298.15 K (Hartree): -401.801285
Free energy at 298.15 K (Hartree): -401.841955
Heat capacity at 298.15 K (cal/mol K): 30.606
Atomization energy at 0 K (kcal/mol): -1714.136214868
Atomization energy at 298.15 K (kcal/mol): -1725.2876773071
Atomization enthalpy at 298.15 K (kcal/mol): -1735.36358932
Atomization free energy at 298.15 K (kcal/mol): -1591.340233676