Molecule SMILES: CC1(OCC11CC1)C#N
Rotational constants A, B, C (GHz): 2.21932, 1.53267, 1.35475
Dipole moment mu (Debye): 4.341
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1067.353
Zero-point vibrational energy (Hartree): 0.146268
Internal energy at 0 K (Hartree): -401.929393
Internal energy at 298.15 K (Hartree): -401.920621
Enthalpy at 298.15 K (Hartree): -401.919677
Free energy at 298.15 K (Hartree): -401.962795
Heat capacity at 298.15 K (cal/mol K): 32.773
Atomization energy at 0 K (kcal/mol): -1789.0858898281
Atomization energy at 298.15 K (kcal/mol): -1799.579722835
Atomization enthalpy at 298.15 K (kcal/mol): -1809.655634848
Atomization free energy at 298.15 K (kcal/mol): -1667.1684212361