Molecule SMILES: COC(C)(C#N)C#CC
Rotational constants A, B, C (GHz): 2.4157, 0.99285, 0.87249
Dipole moment mu (Debye): 3.4075
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1456.6534
Zero-point vibrational energy (Hartree): 0.143247
Internal energy at 0 K (Hartree): -401.920632
Internal energy at 298.15 K (Hartree): -401.909588
Enthalpy at 298.15 K (Hartree): -401.908644
Free energy at 298.15 K (Hartree): -401.959531
Heat capacity at 298.15 K (cal/mol K): 37.347
Atomization energy at 0 K (kcal/mol): -1783.5882834791
Atomization energy at 298.15 K (kcal/mol): -1792.6564160381
Atomization enthalpy at 298.15 K (kcal/mol): -1802.732328051
Atomization free energy at 298.15 K (kcal/mol): -1665.12023186