Molecule SMILES: CCC(=O)CCN1CC1
Rotational constants A, B, C (GHz): 5.67776, 0.60537, 0.57283
Dipole moment mu (Debye): 2.0037
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1998.3848
Zero-point vibrational energy (Hartree): 0.191769
Internal energy at 0 K (Hartree): -404.341759
Internal energy at 298.15 K (Hartree): -404.331262
Enthalpy at 298.15 K (Hartree): -404.330318
Free energy at 298.15 K (Hartree): -404.379175
Heat capacity at 298.15 K (cal/mol K): 36.832
Atomization energy at 0 K (kcal/mol): -2047.1640262941
Atomization energy at 298.15 K (kcal/mol): -2060.129617252
Atomization enthalpy at 298.15 K (kcal/mol): -2072.577513285
Atomization free energy at 298.15 K (kcal/mol): -1901.023455284