Molecule SMILES: C#CC#CCCC(=O)N
Rotational constants A, B, C (GHz): 7.45698, 0.50179, 0.47286
Dipole moment mu (Debye): 3.5918
Isotropic polarizability alpha (Bohr^3): 88.12
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 2165.6136
Zero-point vibrational energy (Hartree): 0.121278
Internal energy at 0 K (Hartree): -400.735558
Internal energy at 298.15 K (Hartree): -400.725141
Enthalpy at 298.15 K (Hartree): -400.724197
Free energy at 298.15 K (Hartree): -400.773187
Heat capacity at 298.15 K (cal/mol K): 35.594
Atomization energy at 0 K (kcal/mol): -1667.795302727
Atomization energy at 298.15 K (kcal/mol): -1675.479777941
Atomization enthalpy at 298.15 K (kcal/mol): -1684.369697944
Atomization free energy at 298.15 K (kcal/mol): -1561.90127645