Molecule SMILES: CC1(CC(C1)C(=O)N)C
Rotational constants A, B, C (GHz): 3.42342, 1.02811, 0.91715
Dipole moment mu (Debye): 3.3865
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1371.9645
Zero-point vibrational energy (Hartree): 0.192896
Internal energy at 0 K (Hartree): -404.387792
Internal energy at 298.15 K (Hartree): -404.377428
Enthalpy at 298.15 K (Hartree): -404.376484
Free energy at 298.15 K (Hartree): -404.424652
Heat capacity at 298.15 K (cal/mol K): 38.101
Atomization energy at 0 K (kcal/mol): -2076.0501480911
Atomization energy at 298.15 K (kcal/mol): -2089.0991977461
Atomization enthalpy at 298.15 K (kcal/mol): -2101.547093779
Atomization free energy at 298.15 K (kcal/mol): -1929.5606820771