Molecule SMILES: CC1OCC1(C)C#N
Rotational constants A, B, C (GHz): 2.98125, 1.63319, 1.52766
Dipole moment mu (Debye): 3.0281
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 935.4931
Zero-point vibrational energy (Hartree): 0.14115
Internal energy at 0 K (Hartree): -363.865237
Internal energy at 298.15 K (Hartree): -363.856883
Enthalpy at 298.15 K (Hartree): -363.855939
Free energy at 298.15 K (Hartree): -363.897847
Heat capacity at 298.15 K (cal/mol K): 30.386
Atomization energy at 0 K (kcal/mol): -1652.675473372
Atomization energy at 298.15 K (kcal/mol): -1662.542424888
Atomization enthalpy at 298.15 K (kcal/mol): -1672.025968405
Atomization free energy at 298.15 K (kcal/mol): -1539.388136057