Molecule SMILES: COCC(C#C)C#N
Rotational constants A, B, C (GHz): 2.9549, 1.34727, 0.97134
Dipole moment mu (Debye): 4.4053
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1168.1713
Zero-point vibrational energy (Hartree): 0.116232
Internal energy at 0 K (Hartree): -362.621589
Internal energy at 298.15 K (Hartree): -362.612569
Enthalpy at 298.15 K (Hartree): -362.611625
Free energy at 298.15 K (Hartree): -362.655817
Heat capacity at 298.15 K (cal/mol K): 30.745
Atomization energy at 0 K (kcal/mol): -1500.126780454
Atomization energy at 298.15 K (kcal/mol): -1507.798705488
Atomization enthalpy at 298.15 K (kcal/mol): -1516.096256995
Atomization free energy at 298.15 K (kcal/mol): -1401.225714473