Molecule SMILES: CCCC(O)CCC#N
Rotational constants A, B, C (GHz): 5.18816, 0.53755, 0.50585
Dipole moment mu (Debye): 4.1338
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 2174.295
Zero-point vibrational energy (Hartree): 0.19231
Internal energy at 0 K (Hartree): -404.376507
Internal energy at 298.15 K (Hartree): -404.365535
Enthalpy at 298.15 K (Hartree): -404.364591
Free energy at 298.15 K (Hartree): -404.413597
Heat capacity at 298.15 K (cal/mol K): 38.695
Atomization energy at 0 K (kcal/mol): -2068.9687090261
Atomization energy at 298.15 K (kcal/mol): -2081.6362332091
Atomization enthalpy at 298.15 K (kcal/mol): -2094.084129242
Atomization free energy at 298.15 K (kcal/mol): -1922.623570082