Molecule SMILES: CCCCC1CC(=O)N1
Rotational constants A, B, C (GHz): 5.12573, 0.59251, 0.56083
Dipole moment mu (Debye): 3.9851
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 2019.7467
Zero-point vibrational energy (Hartree): 0.193512
Internal energy at 0 K (Hartree): -404.385337
Internal energy at 298.15 K (Hartree): -404.375266
Enthalpy at 298.15 K (Hartree): -404.374321
Free energy at 298.15 K (Hartree): -404.421468
Heat capacity at 298.15 K (cal/mol K): 36.378
Atomization energy at 0 K (kcal/mol): -2074.5096134961
Atomization energy at 298.15 K (kcal/mol): -2087.7425232881
Atomization enthalpy at 298.15 K (kcal/mol): -2100.189791812
Atomization free energy at 298.15 K (kcal/mol): -1927.5626934211