Molecule SMILES: CCC(=O)CC1(C)CN1
Rotational constants A, B, C (GHz): 2.82981, 0.98215, 0.8852
Dipole moment mu (Debye): 2.2818
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1448.4635
Zero-point vibrational energy (Hartree): 0.191875
Internal energy at 0 K (Hartree): -404.350478
Internal energy at 298.15 K (Hartree): -404.340001
Enthalpy at 298.15 K (Hartree): -404.339057
Free energy at 298.15 K (Hartree): -404.386953
Heat capacity at 298.15 K (cal/mol K): 37.818
Atomization energy at 0 K (kcal/mol): -2052.6352772651
Atomization energy at 298.15 K (kcal/mol): -2065.613418403
Atomization enthalpy at 298.15 K (kcal/mol): -2078.061314436
Atomization free energy at 298.15 K (kcal/mol): -1905.904220286