Molecule SMILES: CC(C)(CC#N)C#N
Rotational constants A, B, C (GHz): 3.92104, 1.274, 1.22501
Dipole moment mu (Debye): 0.8032
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.3298
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1026.6438
Zero-point vibrational energy (Hartree): 0.129062
Internal energy at 0 K (Hartree): -342.824129
Internal energy at 298.15 K (Hartree): -342.815291
Enthalpy at 298.15 K (Hartree): -342.814347
Free energy at 298.15 K (Hartree): -342.857262
Heat capacity at 298.15 K (cal/mol K): 31.525
Atomization energy at 0 K (kcal/mol): -1614.9515148191
Atomization energy at 298.15 K (kcal/mol): -1623.6261992351
Atomization enthalpy at 298.15 K (kcal/mol): -1632.516746747
Atomization free energy at 298.15 K (kcal/mol): -1508.6257623501