Molecule SMILES: CCCCC(=O)N
Rotational constants A, B, C (GHz): 7.61584, 1.04954, 0.95462
Dipole moment mu (Debye): 3.43
Isotropic polarizability alpha (Bohr^3): 64.98
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1222.1374
Zero-point vibrational energy (Hartree): 0.158721
Internal energy at 0 K (Hartree): -327.025329
Internal energy at 298.15 K (Hartree): -327.01624
Enthalpy at 298.15 K (Hartree): -327.015295
Free energy at 298.15 K (Hartree): -327.060099
Heat capacity at 298.15 K (cal/mol K): 31.054
Atomization energy at 0 K (kcal/mol): -1656.6400752341
Atomization energy at 298.15 K (kcal/mol): -1666.93373287
Atomization enthalpy at 298.15 K (kcal/mol): -1677.010272392
Atomization free energy at 298.15 K (kcal/mol): -1540.464313992