Molecule SMILES: COCC(CC#N)C#C
Rotational constants A, B, C (GHz): 2.29926, 0.96202, 0.70526
Dipole moment mu (Debye): 5.1403
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1571.7362
Zero-point vibrational energy (Hartree): 0.144833
Internal energy at 0 K (Hartree): -401.917783
Internal energy at 298.15 K (Hartree): -401.90751
Enthalpy at 298.15 K (Hartree): -401.906566
Free energy at 298.15 K (Hartree): -401.953931
Heat capacity at 298.15 K (cal/mol K): 35.56
Atomization energy at 0 K (kcal/mol): -1781.8005103381
Atomization energy at 298.15 K (kcal/mol): -1791.3524523361
Atomization enthalpy at 298.15 K (kcal/mol): -1801.428364349
Atomization free energy at 298.15 K (kcal/mol): -1661.6061814601