Molecule SMILES: CCCC(=O)NC1CC1
Rotational constants A, B, C (GHz): 4.98294, 0.6554, 0.62271
Dipole moment mu (Debye): 3.2188
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1900.2046
Zero-point vibrational energy (Hartree): 0.193016
Internal energy at 0 K (Hartree): -404.374685
Internal energy at 298.15 K (Hartree): -404.364195
Enthalpy at 298.15 K (Hartree): -404.363251
Free energy at 298.15 K (Hartree): -404.412187
Heat capacity at 298.15 K (cal/mol K): 37.209
Atomization energy at 0 K (kcal/mol): -2067.8253876281
Atomization energy at 298.15 K (kcal/mol): -2080.795371149
Atomization enthalpy at 298.15 K (kcal/mol): -2093.243267182
Atomization free energy at 298.15 K (kcal/mol): -1921.7387823921