Molecule SMILES: CC1(O)CC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.89131, 1.40649, 1.16391
Dipole moment mu (Debye): 3.0911
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1086.6498
Zero-point vibrational energy (Hartree): 0.146838
Internal energy at 0 K (Hartree): -401.934848
Internal energy at 298.15 K (Hartree): -401.926316
Enthalpy at 298.15 K (Hartree): -401.925372
Free energy at 298.15 K (Hartree): -401.967521
Heat capacity at 298.15 K (cal/mol K): 33.046
Atomization energy at 0 K (kcal/mol): -1792.5089514231
Atomization energy at 298.15 K (kcal/mol): -1803.15338659
Atomization enthalpy at 298.15 K (kcal/mol): -1813.229298603
Atomization free energy at 298.15 K (kcal/mol): -1670.13402877