Molecule SMILES: CC(CC=O)CN1CC1
Rotational constants A, B, C (GHz): 4.68367, 0.65142, 0.6287
Dipole moment mu (Debye): 3.3448
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1815.6347
Zero-point vibrational energy (Hartree): 0.191599
Internal energy at 0 K (Hartree): -404.328168
Internal energy at 298.15 K (Hartree): -404.317838
Enthalpy at 298.15 K (Hartree): -404.316894
Free energy at 298.15 K (Hartree): -404.364778
Heat capacity at 298.15 K (cal/mol K): 36.64
Atomization energy at 0 K (kcal/mol): -2038.6355514751
Atomization energy at 298.15 K (kcal/mol): -2051.705936436
Atomization enthalpy at 298.15 K (kcal/mol): -2064.153832469
Atomization free energy at 298.15 K (kcal/mol): -1891.989208211