Molecule SMILES: CC1(CN=C(O1)C#N)C
Rotational constants A, B, C (GHz): 3.51146, 1.09654, 1.02736
Dipole moment mu (Debye): 5.3546
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1218.0789
Zero-point vibrational energy (Hartree): 0.135143
Internal energy at 0 K (Hartree): -418.043824
Internal energy at 298.15 K (Hartree): -418.035071
Enthalpy at 298.15 K (Hartree): -418.034127
Free energy at 298.15 K (Hartree): -418.077628
Heat capacity at 298.15 K (cal/mol K): 32.09
Atomization energy at 0 K (kcal/mol): -1712.288200863
Atomization energy at 298.15 K (kcal/mol): -1721.9047762881
Atomization enthalpy at 298.15 K (kcal/mol): -1731.3876922961
Atomization free energy at 298.15 K (kcal/mol): -1597.000364856