Molecule SMILES: CC(CC#N)C(O)C#N
Rotational constants A, B, C (GHz): 3.60233, 0.84042, 0.77383
Dipole moment mu (Debye): 2.2463
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.3167
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1444.8283
Zero-point vibrational energy (Hartree): 0.134355
Internal energy at 0 K (Hartree): -418.033336
Internal energy at 298.15 K (Hartree): -418.023462
Enthalpy at 298.15 K (Hartree): -418.022518
Free energy at 298.15 K (Hartree): -418.068585
Heat capacity at 298.15 K (cal/mol K): 34.655
Atomization energy at 0 K (kcal/mol): -1705.7068864711
Atomization energy at 298.15 K (kcal/mol): -1714.6200243071
Atomization enthalpy at 298.15 K (kcal/mol): -1724.102940315
Atomization free energy at 298.15 K (kcal/mol): -1591.325800969