Molecule SMILES: C(CC#CCC#N)CO
Rotational constants A, B, C (GHz): 6.31214, 0.42149, 0.41974
Dipole moment mu (Debye): 4.4184
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 2518.4658
Zero-point vibrational energy (Hartree): 0.145527
Internal energy at 0 K (Hartree): -401.928397
Internal energy at 298.15 K (Hartree): -401.91776
Enthalpy at 298.15 K (Hartree): -401.916816
Free energy at 298.15 K (Hartree): -401.967405
Heat capacity at 298.15 K (cal/mol K): 35.538
Atomization energy at 0 K (kcal/mol): -1788.4608908641
Atomization energy at 298.15 K (kcal/mol): -1797.7844195861
Atomization enthalpy at 298.15 K (kcal/mol): -1807.860331599
Atomization free energy at 298.15 K (kcal/mol): -1670.0612377261