Molecule SMILES: COC(C)C#CC#N
Rotational constants A, B, C (GHz): 5.81473, 0.81754, 0.73774
Dipole moment mu (Debye): 5.7195
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1472.6448
Zero-point vibrational energy (Hartree): 0.116662
Internal energy at 0 K (Hartree): -362.636707
Internal energy at 298.15 K (Hartree): -362.627649
Enthalpy at 298.15 K (Hartree): -362.626705
Free energy at 298.15 K (Hartree): -362.671203
Heat capacity at 298.15 K (cal/mol K): 30.622
Atomization energy at 0 K (kcal/mol): -1509.6134615161
Atomization energy at 298.15 K (kcal/mol): -1517.261541208
Atomization enthalpy at 298.15 K (kcal/mol): -1525.559092715
Atomization free energy at 298.15 K (kcal/mol): -1410.880567947