Molecule SMILES: CC(C)(C#C)C#CC#N
Rotational constants A, B, C (GHz): 2.95083, 0.81933, 0.7453
Dipole moment mu (Debye): 5.0637
Isotropic polarizability alpha (Bohr^3): 89.68
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1545.3051
Zero-point vibrational energy (Hartree): 0.121184
Internal energy at 0 K (Hartree): -363.56881
Internal energy at 298.15 K (Hartree): -363.558923
Enthalpy at 298.15 K (Hartree): -363.557979
Free energy at 298.15 K (Hartree): -363.603652
Heat capacity at 298.15 K (cal/mol K): 35.552
Atomization energy at 0 K (kcal/mol): -1699.835284758
Atomization energy at 298.15 K (kcal/mol): -1707.8529672511
Atomization enthalpy at 298.15 K (kcal/mol): -1716.742887254
Atomization free energy at 298.15 K (kcal/mol): -1592.4484145701