Molecule SMILES: CCCC(=O)CN1CC1
Rotational constants A, B, C (GHz): 2.95185, 0.78919, 0.67576
Dipole moment mu (Debye): 2.3868
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1756.6394
Zero-point vibrational energy (Hartree): 0.191784
Internal energy at 0 K (Hartree): -404.338573
Internal energy at 298.15 K (Hartree): -404.328146
Enthalpy at 298.15 K (Hartree): -404.327202
Free energy at 298.15 K (Hartree): -404.375867
Heat capacity at 298.15 K (cal/mol K): 36.787
Atomization energy at 0 K (kcal/mol): -2045.1647826201
Atomization energy at 298.15 K (kcal/mol): -2058.174299208
Atomization enthalpy at 298.15 K (kcal/mol): -2070.622195241
Atomization free energy at 298.15 K (kcal/mol): -1898.9476555121