Molecule SMILES: CC1(C)C2C(CO)CN12
Rotational constants A, B, C (GHz): 3.36629, 1.02159, 0.95414
Dipole moment mu (Debye): 2.6615
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1352.5711
Zero-point vibrational energy (Hartree): 0.193153
Internal energy at 0 K (Hartree): -404.297434
Internal energy at 298.15 K (Hartree): -404.287703
Enthalpy at 298.15 K (Hartree): -404.286759
Free energy at 298.15 K (Hartree): -404.331798
Heat capacity at 298.15 K (cal/mol K): 36.804
Atomization energy at 0 K (kcal/mol): -2019.3496898691
Atomization energy at 298.15 K (kcal/mol): -2032.7959527211
Atomization enthalpy at 298.15 K (kcal/mol): -2045.243848754
Atomization free energy at 298.15 K (kcal/mol): -1871.2939613911