Molecule SMILES: CC(=O)C1CCC(=O)N1
Rotational constants A, B, C (GHz): 3.49707, 1.08854, 0.8804
Dipole moment mu (Debye): 5.2211
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1301.8088
Zero-point vibrational energy (Hartree): 0.147317
Internal energy at 0 K (Hartree): -439.157278
Internal energy at 298.15 K (Hartree): -439.148286
Enthalpy at 298.15 K (Hartree): -439.147341
Free energy at 298.15 K (Hartree): -439.191902
Heat capacity at 298.15 K (cal/mol K): 32.373
Atomization energy at 0 K (kcal/mol): -1795.4099255301
Atomization energy at 298.15 K (kcal/mol): -1805.765079048
Atomization enthalpy at 298.15 K (kcal/mol): -1815.840363552
Atomization free energy at 298.15 K (kcal/mol): -1674.0032492641