Molecule SMILES: CCCCCC(=O)N
Rotational constants A, B, C (GHz): 7.14391, 0.65003, 0.61155
Dipole moment mu (Debye): 3.3671
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1842.9776
Zero-point vibrational energy (Hartree): 0.187074
Internal energy at 0 K (Hartree): -366.313858
Internal energy at 298.15 K (Hartree): -366.303407
Enthalpy at 298.15 K (Hartree): -366.302463
Free energy at 298.15 K (Hartree): -366.350902
Heat capacity at 298.15 K (cal/mol K): 35.934
Atomization energy at 0 K (kcal/mol): -1933.503948633
Atomization energy at 298.15 K (kcal/mol): -1945.6092247521
Atomization enthalpy at 298.15 K (kcal/mol): -1957.464752289
Atomization free energy at 298.15 K (kcal/mol): -1796.2570626801