Molecule SMILES: CC1N(C)C2(C)CC12O
Rotational constants A, B, C (GHz): 2.01926, 1.78127, 1.16482
Dipole moment mu (Debye): 1.8381
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1165.5989
Zero-point vibrational energy (Hartree): 0.191642
Internal energy at 0 K (Hartree): -404.305935
Internal energy at 298.15 K (Hartree): -404.295871
Enthalpy at 298.15 K (Hartree): -404.294927
Free energy at 298.15 K (Hartree): -404.339862
Heat capacity at 298.15 K (cal/mol K): 38.366
Atomization energy at 0 K (kcal/mol): -2024.684143878
Atomization energy at 298.15 K (kcal/mol): -2037.921446233
Atomization enthalpy at 298.15 K (kcal/mol): -2050.369342266
Atomization free energy at 298.15 K (kcal/mol): -1876.354193967