Molecule SMILES: CC(CC(=O)C#N)C#N
Rotational constants A, B, C (GHz): 3.44822, 0.83295, 0.72973
Dipole moment mu (Debye): 1.7247
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.3162
LUMO energy (Hartree): -0.1056
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1479.0288
Zero-point vibrational energy (Hartree): 0.110406
Internal energy at 0 K (Hartree): -416.844443
Internal energy at 298.15 K (Hartree): -416.83495
Enthalpy at 298.15 K (Hartree): -416.834006
Free energy at 298.15 K (Hartree): -416.879874
Heat capacity at 298.15 K (cal/mol K): 32.33
Atomization energy at 0 K (kcal/mol): -1587.5174488481
Atomization energy at 298.15 K (kcal/mol): -1594.892562125
Atomization enthalpy at 298.15 K (kcal/mol): -1603.189486123
Atomization free energy at 298.15 K (kcal/mol): -1486.621531756