Molecule SMILES: OC(C#C)C#CCC#N
Rotational constants A, B, C (GHz): 2.98234, 0.70253, 0.64337
Dipole moment mu (Debye): 2.6487
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1703.8767
Zero-point vibrational energy (Hartree): 0.097855
Internal energy at 0 K (Hartree): -399.478374
Internal energy at 298.15 K (Hartree): -399.468604
Enthalpy at 298.15 K (Hartree): -399.467659
Free energy at 298.15 K (Hartree): -399.515683
Heat capacity at 298.15 K (cal/mol K): 33.392
Atomization energy at 0 K (kcal/mol): -1506.752647985
Atomization energy at 298.15 K (kcal/mol): -1513.0660160341
Atomization enthalpy at 298.15 K (kcal/mol): -1520.769316518
Atomization free energy at 298.15 K (kcal/mol): -1414.0287806001