Molecule SMILES: CC(=O)N1CCCC1=O
Rotational constants A, B, C (GHz): 2.63933, 1.51694, 0.99462
Dipole moment mu (Debye): 2.7639
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1171.7557
Zero-point vibrational energy (Hartree): 0.148273
Internal energy at 0 K (Hartree): -439.174728
Internal energy at 298.15 K (Hartree): -439.166123
Enthalpy at 298.15 K (Hartree): -439.165179
Free energy at 298.15 K (Hartree): -439.208356
Heat capacity at 298.15 K (cal/mol K): 31.447
Atomization energy at 0 K (kcal/mol): -1806.3599575801
Atomization energy at 298.15 K (kcal/mol): -1816.9579570811
Atomization enthalpy at 298.15 K (kcal/mol): -1827.033869094
Atomization free energy at 298.15 K (kcal/mol): -1684.32828235