Molecule SMILES: CCC(=O)CC1CN1C
Rotational constants A, B, C (GHz): 3.85857, 0.81517, 0.74398
Dipole moment mu (Debye): 3.3758
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1629.9899
Zero-point vibrational energy (Hartree): 0.191368
Internal energy at 0 K (Hartree): -404.339191
Internal energy at 298.15 K (Hartree): -404.328662
Enthalpy at 298.15 K (Hartree): -404.327718
Free energy at 298.15 K (Hartree): -404.37598
Heat capacity at 298.15 K (cal/mol K): 37.501
Atomization energy at 0 K (kcal/mol): -2045.5525831821
Atomization energy at 298.15 K (kcal/mol): -2058.498093852
Atomization enthalpy at 298.15 K (kcal/mol): -2070.945989885
Atomization free energy at 298.15 K (kcal/mol): -1899.0185640291