Molecule SMILES: CCC1CC1(O)C#N
Rotational constants A, B, C (GHz): 4.27514, 1.17827, 1.09117
Dipole moment mu (Debye): 3.7935
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1135.8668
Zero-point vibrational energy (Hartree): 0.140644
Internal energy at 0 K (Hartree): -363.863538
Internal energy at 298.15 K (Hartree): -363.85479
Enthalpy at 298.15 K (Hartree): -363.853846
Free energy at 298.15 K (Hartree): -363.896889
Heat capacity at 298.15 K (cal/mol K): 31.697
Atomization energy at 0 K (kcal/mol): -1651.6093355811
Atomization energy at 298.15 K (kcal/mol): -1661.229048551
Atomization enthalpy at 298.15 K (kcal/mol): -1670.712592068
Atomization free energy at 298.15 K (kcal/mol): -1538.786982435