Molecule SMILES: CCCC(=O)NCC
Rotational constants A, B, C (GHz): 5.28513, 0.80557, 0.77327
Dipole moment mu (Debye): 3.299
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1592.3245
Zero-point vibrational energy (Hartree): 0.187352
Internal energy at 0 K (Hartree): -366.311995
Internal energy at 298.15 K (Hartree): -366.301716
Enthalpy at 298.15 K (Hartree): -366.300772
Free energy at 298.15 K (Hartree): -366.349263
Heat capacity at 298.15 K (cal/mol K): 35.395
Atomization energy at 0 K (kcal/mol): -1932.3348993661
Atomization energy at 298.15 K (kcal/mol): -1944.548107033
Atomization enthalpy at 298.15 K (kcal/mol): -1956.40363457
Atomization free energy at 298.15 K (kcal/mol): -1795.2285754291