Molecule SMILES: CCCCC(=O)NCC
Rotational constants A, B, C (GHz): 4.48857, 0.53623, 0.52929
Dipole moment mu (Debye): 3.3092
Isotropic polarizability alpha (Bohr^3): 88.72
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 2266.9676
Zero-point vibrational energy (Hartree): 0.21574
Internal energy at 0 K (Hartree): -405.600512
Internal energy at 298.15 K (Hartree): -405.588884
Enthalpy at 298.15 K (Hartree): -405.58794
Free energy at 298.15 K (Hartree): -405.640029
Heat capacity at 298.15 K (cal/mol K): 40.264
Atomization energy at 0 K (kcal/mol): -2209.191242657
Atomization energy at 298.15 K (kcal/mol): -2223.2242264241
Atomization enthalpy at 298.15 K (kcal/mol): -2236.858114467
Atomization free energy at 298.15 K (kcal/mol): -2050.9981062841