Molecule SMILES: CC(C)CCNC(=O)C
Rotational constants A, B, C (GHz): 3.82406, 0.61942, 0.57073
Dipole moment mu (Debye): 3.4553
Isotropic polarizability alpha (Bohr^3): 88.07
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 2054.47
Zero-point vibrational energy (Hartree): 0.215
Internal energy at 0 K (Hartree): -405.600134
Internal energy at 298.15 K (Hartree): -405.588342
Enthalpy at 298.15 K (Hartree): -405.587398
Free energy at 298.15 K (Hartree): -405.639945
Heat capacity at 298.15 K (cal/mol K): 40.99
Atomization energy at 0 K (kcal/mol): -2208.9540442551
Atomization energy at 298.15 K (kcal/mol): -2222.8841165461
Atomization enthalpy at 298.15 K (kcal/mol): -2236.518004589
Atomization free energy at 298.15 K (kcal/mol): -2050.9453955281