Molecule SMILES: CC1(CC(O)C1)C#N
Rotational constants A, B, C (GHz): 4.27167, 1.39687, 1.27913
Dipole moment mu (Debye): 4.1955
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 983.5979
Zero-point vibrational energy (Hartree): 0.141618
Internal energy at 0 K (Hartree): -363.868959
Internal energy at 298.15 K (Hartree): -363.860787
Enthalpy at 298.15 K (Hartree): -363.859843
Free energy at 298.15 K (Hartree): -363.901183
Heat capacity at 298.15 K (cal/mol K): 30.661
Atomization energy at 0 K (kcal/mol): -1655.0110618701
Atomization energy at 298.15 K (kcal/mol): -1664.9922200241
Atomization enthalpy at 298.15 K (kcal/mol): -1674.475763541
Atomization free energy at 298.15 K (kcal/mol): -1541.481506081