Molecule SMILES: CC1CCN=C(O1)C#N
Rotational constants A, B, C (GHz): 2.89714, 1.27193, 0.91856
Dipole moment mu (Debye): 5.9547
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1243.5163
Zero-point vibrational energy (Hartree): 0.13682
Internal energy at 0 K (Hartree): -418.039981
Internal energy at 298.15 K (Hartree): -418.031672
Enthalpy at 298.15 K (Hartree): -418.030727
Free energy at 298.15 K (Hartree): -418.073053
Heat capacity at 298.15 K (cal/mol K): 30.721
Atomization energy at 0 K (kcal/mol): -1709.8766837761
Atomization energy at 298.15 K (kcal/mol): -1719.7718731971
Atomization enthalpy at 298.15 K (kcal/mol): -1729.2541616961
Atomization free energy at 298.15 K (kcal/mol): -1594.1295111811