Molecule SMILES: CCOCC#CCC#N
Rotational constants A, B, C (GHz): 5.90932, 0.45337, 0.45187
Dipole moment mu (Debye): 4.0717
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 2419.4281
Zero-point vibrational energy (Hartree): 0.144823
Internal energy at 0 K (Hartree): -401.920715
Internal energy at 298.15 K (Hartree): -401.91013
Enthalpy at 298.15 K (Hartree): -401.909186
Free energy at 298.15 K (Hartree): -401.959259
Heat capacity at 298.15 K (cal/mol K): 35.135
Atomization energy at 0 K (kcal/mol): -1783.640366726
Atomization energy at 298.15 K (kcal/mol): -1792.996525916
Atomization enthalpy at 298.15 K (kcal/mol): -1803.072437929
Atomization free energy at 298.15 K (kcal/mol): -1664.949549412