Molecule SMILES: CC(=O)C1CCN2CC12
Rotational constants A, B, C (GHz): 3.13566, 1.23308, 1.13029
Dipole moment mu (Debye): 1.9746
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1176.8229
Zero-point vibrational energy (Hartree): 0.17154
Internal energy at 0 K (Hartree): -403.154014
Internal energy at 298.15 K (Hartree): -403.145435
Enthalpy at 298.15 K (Hartree): -403.144491
Free energy at 298.15 K (Hartree): -403.187824
Heat capacity at 298.15 K (cal/mol K): 32.279
Atomization energy at 0 K (kcal/mol): -1929.6949690031
Atomization energy at 298.15 K (kcal/mol): -1942.0870167351
Atomization enthalpy at 298.15 K (kcal/mol): -1953.348920758
Atomization free energy at 298.15 K (kcal/mol): -1794.662562311