Molecule SMILES: CC(C)(O)C1CC2CN12
Rotational constants A, B, C (GHz): 2.84072, 1.32584, 1.20155
Dipole moment mu (Debye): 2.2712
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1164.8442
Zero-point vibrational energy (Hartree): 0.192829
Internal energy at 0 K (Hartree): -404.304084
Internal energy at 298.15 K (Hartree): -404.29466
Enthalpy at 298.15 K (Hartree): -404.293716
Free energy at 298.15 K (Hartree): -404.337588
Heat capacity at 298.15 K (cal/mol K): 36.878
Atomization energy at 0 K (kcal/mol): -2023.5226247191
Atomization energy at 298.15 K (kcal/mol): -2037.1615328341
Atomization enthalpy at 298.15 K (kcal/mol): -2049.609428867
Atomization free energy at 298.15 K (kcal/mol): -1874.927238501