Molecule SMILES: CCCC#CCC(=O)N
Rotational constants A, B, C (GHz): 4.77651, 0.53509, 0.49164
Dipole moment mu (Debye): 3.0778
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 2252.723
Zero-point vibrational energy (Hartree): 0.168248
Internal energy at 0 K (Hartree): -403.165066
Internal energy at 298.15 K (Hartree): -403.153736
Enthalpy at 298.15 K (Hartree): -403.152792
Free energy at 298.15 K (Hartree): -403.206007
Heat capacity at 298.15 K (cal/mol K): 38.319
Atomization energy at 0 K (kcal/mol): -1936.6301984711
Atomization energy at 298.15 K (kcal/mol): -1947.2959689441
Atomization enthalpy at 298.15 K (kcal/mol): -1958.557872967
Atomization free energy at 298.15 K (kcal/mol): -1806.0725584581