Molecule SMILES: OC(CC#N)C#CC#C
Rotational constants A, B, C (GHz): 6.25137, 0.59789, 0.55708
Dipole moment mu (Debye): 4.8302
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1839.0939
Zero-point vibrational energy (Hartree): 0.097972
Internal energy at 0 K (Hartree): -399.499227
Internal energy at 298.15 K (Hartree): -399.489635
Enthalpy at 298.15 K (Hartree): -399.48869
Free energy at 298.15 K (Hartree): -399.534438
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -1519.838093162
Atomization energy at 298.15 K (kcal/mol): -1526.263157813
Atomization enthalpy at 298.15 K (kcal/mol): -1533.966458297
Atomization free energy at 298.15 K (kcal/mol): -1425.7977118951