Molecule SMILES: C(CCCO)CCC#N
Rotational constants A, B, C (GHz): 10.53147, 0.37384, 0.36591
Dipole moment mu (Debye): 3.9521
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 2824.8599
Zero-point vibrational energy (Hartree): 0.192895
Internal energy at 0 K (Hartree): -404.369023
Internal energy at 298.15 K (Hartree): -404.357938
Enthalpy at 298.15 K (Hartree): -404.356994
Free energy at 298.15 K (Hartree): -404.406738
Heat capacity at 298.15 K (cal/mol K): 38.025
Atomization energy at 0 K (kcal/mol): -2064.2724316701
Atomization energy at 298.15 K (kcal/mol): -2076.869047336
Atomization enthalpy at 298.15 K (kcal/mol): -2089.316943369
Atomization free energy at 298.15 K (kcal/mol): -1918.3194858511