Molecule SMILES: OC12CC1C(O)(C2)C#N
Rotational constants A, B, C (GHz): 2.89432, 1.33593, 1.10194
Dipole moment mu (Debye): 4.4697
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1100.2971
Zero-point vibrational energy (Hartree): 0.122699
Internal energy at 0 K (Hartree): -437.856297
Internal energy at 298.15 K (Hartree): -437.847811
Enthalpy at 298.15 K (Hartree): -437.846867
Free energy at 298.15 K (Hartree): -437.889077
Heat capacity at 298.15 K (cal/mol K): 32.416
Atomization energy at 0 K (kcal/mol): -1606.8842591151
Atomization energy at 298.15 K (kcal/mol): -1615.779826699
Atomization enthalpy at 298.15 K (kcal/mol): -1624.669746702
Atomization free energy at 298.15 K (kcal/mol): -1497.691418025