Molecule SMILES: C(CC#CCO)CC#N
Rotational constants A, B, C (GHz): 5.61244, 0.43055, 0.41366
Dipole moment mu (Debye): 4.3685
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 2512.3751
Zero-point vibrational energy (Hartree): 0.145556
Internal energy at 0 K (Hartree): -401.929437
Internal energy at 298.15 K (Hartree): -401.918785
Enthalpy at 298.15 K (Hartree): -401.917841
Free energy at 298.15 K (Hartree): -401.967994
Heat capacity at 298.15 K (cal/mol K): 35.492
Atomization energy at 0 K (kcal/mol): -1789.1135002241
Atomization energy at 298.15 K (kcal/mol): -1798.4276163111
Atomization enthalpy at 298.15 K (kcal/mol): -1808.503528324
Atomization free energy at 298.15 K (kcal/mol): -1670.4308405271