Molecule SMILES: OCC(C#C)C#CC#N
Rotational constants A, B, C (GHz): 3.35682, 0.72598, 0.61411
Dipole moment mu (Debye): 4.3334
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1687.1306
Zero-point vibrational energy (Hartree): 0.098804
Internal energy at 0 K (Hartree): -399.489432
Internal energy at 298.15 K (Hartree): -399.480029
Enthalpy at 298.15 K (Hartree): -399.479084
Free energy at 298.15 K (Hartree): -399.524438
Heat capacity at 298.15 K (cal/mol K): 32.867
Atomization energy at 0 K (kcal/mol): -1513.6916425071
Atomization energy at 298.15 K (kcal/mol): -1520.2353063591
Atomization enthalpy at 298.15 K (kcal/mol): -1527.938606843
Atomization free energy at 298.15 K (kcal/mol): -1419.522621895