Molecule SMILES: CC12CC1(OCC2)C#N
Rotational constants A, B, C (GHz): 2.45805, 1.64251, 1.21843
Dipole moment mu (Debye): 5.0915
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1065.3809
Zero-point vibrational energy (Hartree): 0.147968
Internal energy at 0 K (Hartree): -401.95654
Internal energy at 298.15 K (Hartree): -401.948286
Enthalpy at 298.15 K (Hartree): -401.947341
Free energy at 298.15 K (Hartree): -401.989075
Heat capacity at 298.15 K (cal/mol K): 31.625
Atomization energy at 0 K (kcal/mol): -1806.1208766511
Atomization energy at 298.15 K (kcal/mol): -1816.93975932
Atomization enthalpy at 298.15 K (kcal/mol): -1827.015043824
Atomization free energy at 298.15 K (kcal/mol): -1683.659357756