Molecule SMILES: CC(=O)CN1CCC1=O
Rotational constants A, B, C (GHz): 3.22212, 1.02997, 0.90686
Dipole moment mu (Debye): 3.7393
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1341.3838
Zero-point vibrational energy (Hartree): 0.145782
Internal energy at 0 K (Hartree): -439.128833
Internal energy at 298.15 K (Hartree): -439.119334
Enthalpy at 298.15 K (Hartree): -439.11839
Free energy at 298.15 K (Hartree): -439.165129
Heat capacity at 298.15 K (cal/mol K): 32.797
Atomization energy at 0 K (kcal/mol): -1777.560432025
Atomization energy at 298.15 K (kcal/mol): -1787.59743848
Atomization enthalpy at 298.15 K (kcal/mol): -1797.673350493
Atomization free energy at 298.15 K (kcal/mol): -1657.202950807