Molecule SMILES: CC1C(CO)C1(N)C#N
Rotational constants A, B, C (GHz): 1.92873, 1.29991, 0.98845
Dipole moment mu (Debye): 3.3875
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1284.2056
Zero-point vibrational energy (Hartree): 0.158285
Internal energy at 0 K (Hartree): -419.197625
Internal energy at 298.15 K (Hartree): -419.1874
Enthalpy at 298.15 K (Hartree): -419.186456
Free energy at 298.15 K (Hartree): -419.232833
Heat capacity at 298.15 K (cal/mol K): 36.8
Atomization energy at 0 K (kcal/mol): -1808.4570926581
Atomization energy at 298.15 K (kcal/mol): -1818.9270803231
Atomization enthalpy at 298.15 K (kcal/mol): -1829.5959883411
Atomization free energy at 298.15 K (kcal/mol): -1680.6793175151