Molecule SMILES: CC1(C(=O)CN1C)C
Rotational constants A, B, C (GHz): 2.66758, 1.96561, 1.53361
Dipole moment mu (Debye): 2.571
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 936.5628
Zero-point vibrational energy (Hartree): 0.16254
Internal energy at 0 K (Hartree): -365.061857
Internal energy at 298.15 K (Hartree): -365.052795
Enthalpy at 298.15 K (Hartree): -365.051851
Free energy at 298.15 K (Hartree): -365.094893
Heat capacity at 298.15 K (cal/mol K): 33.25
Atomization energy at 0 K (kcal/mol): -1775.713673038
Atomization energy at 298.15 K (kcal/mol): -1786.91345367
Atomization enthalpy at 298.15 K (kcal/mol): -1797.582989197
Atomization free energy at 298.15 K (kcal/mol): -1649.322692785