Molecule SMILES: CCCCC(C=O)C#N
Rotational constants A, B, C (GHz): 2.44238, 0.76469, 0.60839
Dipole moment mu (Debye): 2.9151
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1831.4938
Zero-point vibrational energy (Hartree): 0.168402
Internal energy at 0 K (Hartree): -403.179721
Internal energy at 298.15 K (Hartree): -403.169054
Enthalpy at 298.15 K (Hartree): -403.16811
Free energy at 298.15 K (Hartree): -403.217121
Heat capacity at 298.15 K (cal/mol K): 36.327
Atomization energy at 0 K (kcal/mol): -1945.826342866
Atomization energy at 298.15 K (kcal/mol): -1956.9081518061
Atomization enthalpy at 298.15 K (kcal/mol): -1968.170055829
Atomization free energy at 298.15 K (kcal/mol): -1813.0466934841