Molecule SMILES: CN1C2(C)CC(=O)C12C
Rotational constants A, B, C (GHz): 1.98234, 1.50394, 1.46248
Dipole moment mu (Debye): 2.526
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1110.521
Zero-point vibrational energy (Hartree): 0.167955
Internal energy at 0 K (Hartree): -403.135213
Internal energy at 298.15 K (Hartree): -403.125439
Enthalpy at 298.15 K (Hartree): -403.124495
Free energy at 298.15 K (Hartree): -403.169388
Heat capacity at 298.15 K (cal/mol K): 36.001
Atomization energy at 0 K (kcal/mol): -1917.8971722941
Atomization energy at 298.15 K (kcal/mol): -1929.539346771
Atomization enthalpy at 298.15 K (kcal/mol): -1940.801250794
Atomization free energy at 298.15 K (kcal/mol): -1783.0938063871