Molecule SMILES: CCCC(=O)NC
Rotational constants A, B, C (GHz): 7.79138, 1.16349, 1.05919
Dipole moment mu (Debye): 3.3426
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1147.6309
Zero-point vibrational energy (Hartree): 0.158899
Internal energy at 0 K (Hartree): -327.020807
Internal energy at 298.15 K (Hartree): -327.01174
Enthalpy at 298.15 K (Hartree): -327.010796
Free energy at 298.15 K (Hartree): -327.055427
Heat capacity at 298.15 K (cal/mol K): 30.574
Atomization energy at 0 K (kcal/mol): -1653.802479536
Atomization energy at 298.15 K (kcal/mol): -1664.10994237
Atomization enthalpy at 298.15 K (kcal/mol): -1674.187109401
Atomization free energy at 298.15 K (kcal/mol): -1537.5325919441