Molecule SMILES: OC(CCCC#N)C#N
Rotational constants A, B, C (GHz): 5.42609, 0.56769, 0.52879
Dipole moment mu (Debye): 1.478
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.315
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1938.4336
Zero-point vibrational energy (Hartree): 0.134704
Internal energy at 0 K (Hartree): -418.032671
Internal energy at 298.15 K (Hartree): -418.022752
Enthalpy at 298.15 K (Hartree): -418.021808
Free energy at 298.15 K (Hartree): -418.068786
Heat capacity at 298.15 K (cal/mol K): 34.053
Atomization energy at 0 K (kcal/mol): -1705.2895929861
Atomization energy at 298.15 K (kcal/mol): -1714.1744929171
Atomization enthalpy at 298.15 K (kcal/mol): -1723.657408925
Atomization free energy at 298.15 K (kcal/mol): -1591.451930278