Molecule SMILES: CC(=O)C1(C)CN2CC12
Rotational constants A, B, C (GHz): 2.57992, 1.45637, 1.23842
Dipole moment mu (Debye): 2.2954
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1113.8621
Zero-point vibrational energy (Hartree): 0.169096
Internal energy at 0 K (Hartree): -403.121009
Internal energy at 298.15 K (Hartree): -403.111762
Enthalpy at 298.15 K (Hartree): -403.110818
Free energy at 298.15 K (Hartree): -403.155329
Heat capacity at 298.15 K (cal/mol K): 34.399
Atomization energy at 0 K (kcal/mol): -1908.9840344581
Atomization energy at 298.15 K (kcal/mol): -1920.956906178
Atomization enthalpy at 298.15 K (kcal/mol): -1932.218810201
Atomization free energy at 298.15 K (kcal/mol): -1774.271657356