Molecule SMILES: CCCCCNC(=O)C
Rotational constants A, B, C (GHz): 5.34463, 0.47585, 0.46541
Dipole moment mu (Debye): 3.4729
Isotropic polarizability alpha (Bohr^3): 88.69
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 2471.4379
Zero-point vibrational energy (Hartree): 0.215439
Internal energy at 0 K (Hartree): -405.600237
Internal energy at 298.15 K (Hartree): -405.58843
Enthalpy at 298.15 K (Hartree): -405.587486
Free energy at 298.15 K (Hartree): -405.640024
Heat capacity at 298.15 K (cal/mol K): 40.405
Atomization energy at 0 K (kcal/mol): -2209.018677682
Atomization energy at 298.15 K (kcal/mol): -2222.9393373381
Atomization enthalpy at 298.15 K (kcal/mol): -2236.573225381
Atomization free energy at 298.15 K (kcal/mol): -2050.994968739