Molecule SMILES: CC(CCC=O)N1CC1
Rotational constants A, B, C (GHz): 3.36456, 0.72643, 0.65299
Dipole moment mu (Debye): 3.9676
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1756.5022
Zero-point vibrational energy (Hartree): 0.191851
Internal energy at 0 K (Hartree): -404.326589
Internal energy at 298.15 K (Hartree): -404.316334
Enthalpy at 298.15 K (Hartree): -404.31539
Free energy at 298.15 K (Hartree): -404.363129
Heat capacity at 298.15 K (cal/mol K): 36.712
Atomization energy at 0 K (kcal/mol): -2037.6447147641
Atomization energy at 298.15 K (kcal/mol): -2050.7621629
Atomization enthalpy at 298.15 K (kcal/mol): -2063.210058933
Atomization free energy at 298.15 K (kcal/mol): -1890.9544458701