Molecule SMILES: CCCC(O)C(C)C#N
Rotational constants A, B, C (GHz): 3.39499, 0.7694, 0.65632
Dipole moment mu (Debye): 5.0067
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1746.0518
Zero-point vibrational energy (Hartree): 0.191737
Internal energy at 0 K (Hartree): -404.373055
Internal energy at 298.15 K (Hartree): -404.361898
Enthalpy at 298.15 K (Hartree): -404.360954
Free energy at 298.15 K (Hartree): -404.410016
Heat capacity at 298.15 K (cal/mol K): 39.53
Atomization energy at 0 K (kcal/mol): -2066.8025479581
Atomization energy at 298.15 K (kcal/mol): -2079.353982976
Atomization enthalpy at 298.15 K (kcal/mol): -2091.801879009
Atomization free energy at 298.15 K (kcal/mol): -1920.376460353