Molecule SMILES: CC1(OCC2CC12)C#N
Rotational constants A, B, C (GHz): 2.6447, 1.52755, 1.35807
Dipole moment mu (Debye): 3.9505
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1030.7943
Zero-point vibrational energy (Hartree): 0.148059
Internal energy at 0 K (Hartree): -401.959287
Internal energy at 298.15 K (Hartree): -401.951173
Enthalpy at 298.15 K (Hartree): -401.950229
Free energy at 298.15 K (Hartree): -401.991659
Heat capacity at 298.15 K (cal/mol K): 31.346
Atomization energy at 0 K (kcal/mol): -1807.8446438741
Atomization energy at 298.15 K (kcal/mol): -1818.751377803
Atomization enthalpy at 298.15 K (kcal/mol): -1828.827289816
Atomization free energy at 298.15 K (kcal/mol): -1685.2808410121