Molecule SMILES: CCC(=O)N1CCC1
Rotational constants A, B, C (GHz): 4.86022, 1.23968, 1.01942
Dipole moment mu (Debye): 3.8042
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1181.5862
Zero-point vibrational energy (Hartree): 0.164996
Internal energy at 0 K (Hartree): -365.086439
Internal energy at 298.15 K (Hartree): -365.077345
Enthalpy at 298.15 K (Hartree): -365.0764
Free energy at 298.15 K (Hartree): -365.122247
Heat capacity at 298.15 K (cal/mol K): 30.921
Atomization energy at 0 K (kcal/mol): -1791.139099276
Atomization energy at 298.15 K (kcal/mol): -1802.31879962
Atomization enthalpy at 298.15 K (kcal/mol): -1812.987707638
Atomization free energy at 298.15 K (kcal/mol): -1666.4875739711