Molecule SMILES: CCCCC(O)C(N)=O
Rotational constants A, B, C (GHz): 3.73708, 0.64552, 0.58542
Dipole moment mu (Debye): 3.9466
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1949.9061
Zero-point vibrational energy (Hartree): 0.192209
Internal energy at 0 K (Hartree): -441.532066
Internal energy at 298.15 K (Hartree): -441.520928
Enthalpy at 298.15 K (Hartree): -441.519984
Free energy at 298.15 K (Hartree): -441.569325
Heat capacity at 298.15 K (cal/mol K): 39.555
Atomization energy at 0 K (kcal/mol): -2029.9075287941
Atomization energy at 298.15 K (kcal/mol): -2042.4702589741
Atomization enthalpy at 298.15 K (kcal/mol): -2054.9181550071
Atomization free energy at 298.15 K (kcal/mol): -1883.412415199