Molecule SMILES: CCCCC(=O)NC
Rotational constants A, B, C (GHz): 6.78636, 0.72657, 0.68688
Dipole moment mu (Debye): 3.3546
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1711.304
Zero-point vibrational energy (Hartree): 0.18729
Internal energy at 0 K (Hartree): -366.30932
Internal energy at 298.15 K (Hartree): -366.298908
Enthalpy at 298.15 K (Hartree): -366.297964
Free energy at 298.15 K (Hartree): -366.346193
Heat capacity at 298.15 K (cal/mol K): 35.442
Atomization energy at 0 K (kcal/mol): -1930.6563127911
Atomization energy at 298.15 K (kcal/mol): -1942.7860617611
Atomization enthalpy at 298.15 K (kcal/mol): -1954.641589298
Atomization free energy at 298.15 K (kcal/mol): -1793.3021227991