Molecule SMILES: CCN1C(=O)CCC1=O
Rotational constants A, B, C (GHz): 2.06049, 1.77409, 1.04247
Dipole moment mu (Debye): 1.3266
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1155.9747
Zero-point vibrational energy (Hartree): 0.148317
Internal energy at 0 K (Hartree): -439.184004
Internal energy at 298.15 K (Hartree): -439.175178
Enthalpy at 298.15 K (Hartree): -439.174234
Free energy at 298.15 K (Hartree): -439.218642
Heat capacity at 298.15 K (cal/mol K): 31.576
Atomization energy at 0 K (kcal/mol): -1812.1807310641
Atomization energy at 298.15 K (kcal/mol): -1822.640051076
Atomization enthalpy at 298.15 K (kcal/mol): -1832.715963089
Atomization free energy at 298.15 K (kcal/mol): -1690.782839924