Molecule SMILES: COC(C#N)C#CC#C
Rotational constants A, B, C (GHz): 3.38501, 0.75428, 0.63175
Dipole moment mu (Debye): 3.1001
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1680.6168
Zero-point vibrational energy (Hartree): 0.097561
Internal energy at 0 K (Hartree): -399.47772
Internal energy at 298.15 K (Hartree): -399.468113
Enthalpy at 298.15 K (Hartree): -399.467169
Free energy at 298.15 K (Hartree): -399.512972
Heat capacity at 298.15 K (cal/mol K): 33.033
Atomization energy at 0 K (kcal/mol): -1506.342257099
Atomization energy at 298.15 K (kcal/mol): -1512.7579091151
Atomization enthalpy at 298.15 K (kcal/mol): -1520.461837108
Atomization free energy at 298.15 K (kcal/mol): -1412.3276037011