Molecule SMILES: C#CCCC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.3217, 0.74485, 0.64024
Dipole moment mu (Debye): 1.8525
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1647.5169
Zero-point vibrational energy (Hartree): 0.121176
Internal energy at 0 K (Hartree): -437.9047
Internal energy at 298.15 K (Hartree): -437.894778
Enthalpy at 298.15 K (Hartree): -437.893834
Free energy at 298.15 K (Hartree): -437.940812
Heat capacity at 298.15 K (cal/mol K): 34.791
Atomization energy at 0 K (kcal/mol): -1637.257577242
Atomization energy at 298.15 K (kcal/mol): -1645.252041902
Atomization enthalpy at 298.15 K (kcal/mol): -1654.141961905
Atomization free energy at 298.15 K (kcal/mol): -1530.15559614