Molecule SMILES: CC#CC(C)OCC#N
Rotational constants A, B, C (GHz): 3.03614, 0.68509, 0.5783
Dipole moment mu (Debye): 4.8432
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1891.2894
Zero-point vibrational energy (Hartree): 0.143825
Internal energy at 0 K (Hartree): -401.922343
Internal energy at 298.15 K (Hartree): -401.911442
Enthalpy at 298.15 K (Hartree): -401.910498
Free energy at 298.15 K (Hartree): -401.961236
Heat capacity at 298.15 K (cal/mol K): 36.108
Atomization energy at 0 K (kcal/mol): -1784.6619513781
Atomization energy at 298.15 K (kcal/mol): -1793.8198177241
Atomization enthalpy at 298.15 K (kcal/mol): -1803.895729737
Atomization free energy at 298.15 K (kcal/mol): -1666.190134705