Molecule SMILES: OC(CC1CCO1)C#N
Rotational constants A, B, C (GHz): 3.84644, 0.81107, 0.7699
Dipole moment mu (Debye): 4.4729
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1502.9209
Zero-point vibrational energy (Hartree): 0.146938
Internal energy at 0 K (Hartree): -439.071199
Internal energy at 298.15 K (Hartree): -439.06193
Enthalpy at 298.15 K (Hartree): -439.060985
Free energy at 298.15 K (Hartree): -439.106402
Heat capacity at 298.15 K (cal/mol K): 32.711
Atomization energy at 0 K (kcal/mol): -1741.3945783191
Atomization energy at 298.15 K (kcal/mol): -1751.5759118441
Atomization enthalpy at 298.15 K (kcal/mol): -1761.651196348
Atomization free energy at 298.15 K (kcal/mol): -1620.3512297641