Molecule SMILES: C1CC1OC2(CC2)C#N
Rotational constants A, B, C (GHz): 2.68624, 1.21232, 0.98813
Dipole moment mu (Debye): 3.5937
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1249.5524
Zero-point vibrational energy (Hartree): 0.146214
Internal energy at 0 K (Hartree): -401.917789
Internal energy at 298.15 K (Hartree): -401.909006
Enthalpy at 298.15 K (Hartree): -401.908061
Free energy at 298.15 K (Hartree): -401.952067
Heat capacity at 298.15 K (cal/mol K): 32.638
Atomization energy at 0 K (kcal/mol): -1781.8042753921
Atomization energy at 298.15 K (kcal/mol): -1792.2912058
Atomization enthalpy at 298.15 K (kcal/mol): -1802.366490304
Atomization free energy at 298.15 K (kcal/mol): -1660.436504684