Molecule SMILES: CC(C)(C#N)C(O)C#N
Rotational constants A, B, C (GHz): 2.60203, 1.24632, 1.06182
Dipole moment mu (Debye): 2.086
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.3157
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1168.6422
Zero-point vibrational energy (Hartree): 0.133386
Internal energy at 0 K (Hartree): -418.031195
Internal energy at 298.15 K (Hartree): -418.02115
Enthalpy at 298.15 K (Hartree): -418.020206
Free energy at 298.15 K (Hartree): -418.065806
Heat capacity at 298.15 K (cal/mol K): 35.938
Atomization energy at 0 K (kcal/mol): -1704.3633897021
Atomization energy at 298.15 K (kcal/mol): -1713.169223499
Atomization enthalpy at 298.15 K (kcal/mol): -1722.652139507
Atomization free energy at 298.15 K (kcal/mol): -1589.581953458