Molecule SMILES: CC(C(N)=O)C1(C)CC1
Rotational constants A, B, C (GHz): 2.39948, 1.28055, 1.08033
Dipole moment mu (Debye): 3.4505
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1245.6419
Zero-point vibrational energy (Hartree): 0.192628
Internal energy at 0 K (Hartree): -404.380927
Internal energy at 298.15 K (Hartree): -404.370545
Enthalpy at 298.15 K (Hartree): -404.369601
Free energy at 298.15 K (Hartree): -404.416476
Heat capacity at 298.15 K (cal/mol K): 38.966
Atomization energy at 0 K (kcal/mol): -2071.742298806
Atomization energy at 298.15 K (kcal/mol): -2084.780053299
Atomization enthalpy at 298.15 K (kcal/mol): -2097.227949332
Atomization free energy at 298.15 K (kcal/mol): -1924.430168493