Molecule SMILES: CC#CCC(CO)C#N
Rotational constants A, B, C (GHz): 3.2895, 0.73986, 0.64116
Dipole moment mu (Debye): 3.1222
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1750.2335
Zero-point vibrational energy (Hartree): 0.145187
Internal energy at 0 K (Hartree): -401.937225
Internal energy at 298.15 K (Hartree): -401.926472
Enthalpy at 298.15 K (Hartree): -401.925528
Free energy at 298.15 K (Hartree): -401.975368
Heat capacity at 298.15 K (cal/mol K): 36.127
Atomization energy at 0 K (kcal/mol): -1794.0005403161
Atomization energy at 298.15 K (kcal/mol): -1803.2512779941
Atomization enthalpy at 298.15 K (kcal/mol): -1813.327190007
Atomization free energy at 298.15 K (kcal/mol): -1675.0580918931