Molecule SMILES: OC1CCCC1CC#N
Rotational constants A, B, C (GHz): 3.10728, 1.04199, 0.87033
Dipole moment mu (Debye): 5.2869
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1351.4479
Zero-point vibrational energy (Hartree): 0.171959
Internal energy at 0 K (Hartree): -403.182385
Internal energy at 298.15 K (Hartree): -403.173135
Enthalpy at 298.15 K (Hartree): -403.17219
Free energy at 298.15 K (Hartree): -403.217702
Heat capacity at 298.15 K (cal/mol K): 33.667
Atomization energy at 0 K (kcal/mol): -1947.4980268421
Atomization energy at 298.15 K (kcal/mol): -1959.469016035
Atomization enthalpy at 298.15 K (kcal/mol): -1970.730292549
Atomization free energy at 298.15 K (kcal/mol): -1813.411276213