Molecule SMILES: CCCN1CCCC1=O
Rotational constants A, B, C (GHz): 3.05261, 0.9913, 0.80614
Dipole moment mu (Debye): 3.5923
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1506.2373
Zero-point vibrational energy (Hartree): 0.195479
Internal energy at 0 K (Hartree): -404.409482
Internal energy at 298.15 K (Hartree): -404.399877
Enthalpy at 298.15 K (Hartree): -404.398933
Free energy at 298.15 K (Hartree): -404.444933
Heat capacity at 298.15 K (cal/mol K): 34.73
Atomization energy at 0 K (kcal/mol): -2089.6608183011
Atomization energy at 298.15 K (kcal/mol): -2103.1861472871
Atomization enthalpy at 298.15 K (kcal/mol): -2115.63404332
Atomization free energy at 298.15 K (kcal/mol): -1942.287192106