Molecule SMILES: CCC#CC(OC)C#N
Rotational constants A, B, C (GHz): 3.02813, 0.70848, 0.60411
Dipole moment mu (Debye): 3.5289
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1878.0983
Zero-point vibrational energy (Hartree): 0.14464
Internal energy at 0 K (Hartree): -401.916606
Internal energy at 298.15 K (Hartree): -401.905935
Enthalpy at 298.15 K (Hartree): -401.904991
Free energy at 298.15 K (Hartree): -401.954648
Heat capacity at 298.15 K (cal/mol K): 35.826
Atomization energy at 0 K (kcal/mol): -1781.0619322451
Atomization energy at 298.15 K (kcal/mol): -1790.3641256611
Atomization enthalpy at 298.15 K (kcal/mol): -1800.440037674
Atomization free energy at 298.15 K (kcal/mol): -1662.0561054131