Molecule SMILES: CC(C)CC1(CN1)C=O
Rotational constants A, B, C (GHz): 2.21924, 1.17107, 0.96201
Dipole moment mu (Debye): 2.7632
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1365.2798
Zero-point vibrational energy (Hartree): 0.192157
Internal energy at 0 K (Hartree): -404.342529
Internal energy at 298.15 K (Hartree): -404.332344
Enthalpy at 298.15 K (Hartree): -404.3314
Free energy at 298.15 K (Hartree): -404.377795
Heat capacity at 298.15 K (cal/mol K): 37.568
Atomization energy at 0 K (kcal/mol): -2047.6472082241
Atomization energy at 298.15 K (kcal/mol): -2060.8085819901
Atomization enthalpy at 298.15 K (kcal/mol): -2073.256478023
Atomization free energy at 298.15 K (kcal/mol): -1900.1574928641