Molecule SMILES: C1CCC(C1)OCC#N
Rotational constants A, B, C (GHz): 3.31223, 1.01503, 0.84314
Dipole moment mu (Debye): 3.2813
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1386.2768
Zero-point vibrational energy (Hartree): 0.171806
Internal energy at 0 K (Hartree): -403.166303
Internal energy at 298.15 K (Hartree): -403.157275
Enthalpy at 298.15 K (Hartree): -403.156331
Free energy at 298.15 K (Hartree): -403.202421
Heat capacity at 298.15 K (cal/mol K): 32.594
Atomization energy at 0 K (kcal/mol): -1937.4064271041
Atomization energy at 298.15 K (kcal/mol): -1949.516723295
Atomization enthalpy at 298.15 K (kcal/mol): -1960.778627318
Atomization free energy at 298.15 K (kcal/mol): -1803.822311184