Molecule SMILES: CC(C)(C#N)C(=O)C#N
Rotational constants A, B, C (GHz): 2.7829, 1.25047, 1.0634
Dipole moment mu (Debye): 3.3793
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.3145
LUMO energy (Hartree): -0.1074
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1138.1297
Zero-point vibrational energy (Hartree): 0.109587
Internal energy at 0 K (Hartree): -416.839425
Internal energy at 298.15 K (Hartree): -416.829737
Enthalpy at 298.15 K (Hartree): -416.828793
Free energy at 298.15 K (Hartree): -416.874265
Heat capacity at 298.15 K (cal/mol K): 33.575
Atomization energy at 0 K (kcal/mol): -1584.368608686
Atomization energy at 298.15 K (kcal/mol): -1591.6213577081
Atomization enthalpy at 298.15 K (kcal/mol): -1599.9182817061
Atomization free energy at 298.15 K (kcal/mol): -1483.101833775