Molecule SMILES: CC1CCN2CC(=O)C12
Rotational constants A, B, C (GHz): 2.15169, 1.92227, 1.19572
Dipole moment mu (Debye): 2.4075
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1080.7628
Zero-point vibrational energy (Hartree): 0.171914
Internal energy at 0 K (Hartree): -403.156173
Internal energy at 298.15 K (Hartree): -403.148034
Enthalpy at 298.15 K (Hartree): -403.14709
Free energy at 298.15 K (Hartree): -403.188939
Heat capacity at 298.15 K (cal/mol K): 31.665
Atomization energy at 0 K (kcal/mol): -1931.0497609341
Atomization energy at 298.15 K (kcal/mol): -1943.7179126261
Atomization enthalpy at 298.15 K (kcal/mol): -1954.979816649
Atomization free energy at 298.15 K (kcal/mol): -1795.362234846