Molecule SMILES: CC1N2CC(C)(C2)C1=O
Rotational constants A, B, C (GHz): 2.50531, 1.73131, 1.27449
Dipole moment mu (Debye): 1.7535
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1065.3756
Zero-point vibrational energy (Hartree): 0.171247
Internal energy at 0 K (Hartree): -403.140935
Internal energy at 298.15 K (Hartree): -403.132442
Enthalpy at 298.15 K (Hartree): -403.131498
Free energy at 298.15 K (Hartree): -403.173621
Heat capacity at 298.15 K (cal/mol K): 32.879
Atomization energy at 0 K (kcal/mol): -1921.4877787921
Atomization energy at 298.15 K (kcal/mol): -1933.9337922981
Atomization enthalpy at 298.15 K (kcal/mol): -1945.195696321
Atomization free energy at 298.15 K (kcal/mol): -1785.7500519841