Molecule SMILES: CC#CC(C)C(=O)C#N
Rotational constants A, B, C (GHz): 3.84232, 0.81003, 0.70691
Dipole moment mu (Debye): 3.9685
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0865
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1574.7439
Zero-point vibrational energy (Hartree): 0.120569
Internal energy at 0 K (Hartree): -400.746094
Internal energy at 298.15 K (Hartree): -400.735613
Enthalpy at 298.15 K (Hartree): -400.734669
Free energy at 298.15 K (Hartree): -400.783868
Heat capacity at 298.15 K (cal/mol K): 34.637
Atomization energy at 0 K (kcal/mol): -1674.4067375511
Atomization energy at 298.15 K (kcal/mol): -1682.0510521891
Atomization enthalpy at 298.15 K (kcal/mol): -1690.940972192
Atomization free energy at 298.15 K (kcal/mol): -1568.6037000791