Molecule SMILES: CCCC(C)NC(C)=O
Rotational constants A, B, C (GHz): 2.1206, 0.87774, 0.71934
Dipole moment mu (Debye): 3.3524
Isotropic polarizability alpha (Bohr^3): 87.65
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1743.4729
Zero-point vibrational energy (Hartree): 0.214913
Internal energy at 0 K (Hartree): -405.603008
Internal energy at 298.15 K (Hartree): -405.591258
Enthalpy at 298.15 K (Hartree): -405.590314
Free energy at 298.15 K (Hartree): -405.641705
Heat capacity at 298.15 K (cal/mol K): 41.127
Atomization energy at 0 K (kcal/mol): -2210.757505121
Atomization energy at 298.15 K (kcal/mol): -2224.71393279
Atomization enthalpy at 298.15 K (kcal/mol): -2238.347820833
Atomization free energy at 298.15 K (kcal/mol): -2052.0498113681