Molecule SMILES: CC1(CC(=O)C1)C#N
Rotational constants A, B, C (GHz): 4.0675, 1.41091, 1.27698
Dipole moment mu (Debye): 2.4594
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 963.743
Zero-point vibrational energy (Hartree): 0.117196
Internal energy at 0 K (Hartree): -362.689651
Internal energy at 298.15 K (Hartree): -362.681824
Enthalpy at 298.15 K (Hartree): -362.68088
Free energy at 298.15 K (Hartree): -362.722054
Heat capacity at 298.15 K (cal/mol K): 28.73
Atomization energy at 0 K (kcal/mol): -1542.8362980121
Atomization energy at 298.15 K (kcal/mol): -1551.2568412831
Atomization enthalpy at 298.15 K (kcal/mol): -1559.55439279
Atomization free energy at 298.15 K (kcal/mol): -1442.7900281061