Molecule SMILES: CCC1CCCC(=O)N1
Rotational constants A, B, C (GHz): 2.46993, 1.2062, 0.85641
Dipole moment mu (Debye): 4.0124
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1401.2899
Zero-point vibrational energy (Hartree): 0.196148
Internal energy at 0 K (Hartree): -404.412437
Internal energy at 298.15 K (Hartree): -404.403258
Enthalpy at 298.15 K (Hartree): -404.402314
Free energy at 298.15 K (Hartree): -404.446708
Heat capacity at 298.15 K (cal/mol K): 34.801
Atomization energy at 0 K (kcal/mol): -2091.5151073961
Atomization energy at 298.15 K (kcal/mol): -2105.3077552161
Atomization enthalpy at 298.15 K (kcal/mol): -2117.755651249
Atomization free energy at 298.15 K (kcal/mol): -1943.4010205811