Molecule SMILES: COC1(CCC1)C#N
Rotational constants A, B, C (GHz): 2.66313, 1.99018, 1.45181
Dipole moment mu (Debye): 3.402
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 927.3444
Zero-point vibrational energy (Hartree): 0.14148
Internal energy at 0 K (Hartree): -363.855539
Internal energy at 298.15 K (Hartree): -363.847287
Enthalpy at 298.15 K (Hartree): -363.846343
Free energy at 298.15 K (Hartree): -363.888209
Heat capacity at 298.15 K (cal/mol K): 29.843
Atomization energy at 0 K (kcal/mol): -1646.5898910901
Atomization energy at 298.15 K (kcal/mol): -1656.520848524
Atomization enthalpy at 298.15 K (kcal/mol): -1666.004392041
Atomization free energy at 298.15 K (kcal/mol): -1533.340204315