Molecule SMILES: COC1CC11CC2CN12
Rotational constants A, B, C (GHz): 3.86197, 1.05936, 1.03079
Dipole moment mu (Debye): 1.0606
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1267.0828
Zero-point vibrational energy (Hartree): 0.170193
Internal energy at 0 K (Hartree): -403.068263
Internal energy at 298.15 K (Hartree): -403.059678
Enthalpy at 298.15 K (Hartree): -403.058734
Free energy at 298.15 K (Hartree): -403.101586
Heat capacity at 298.15 K (cal/mol K): 32.683
Atomization energy at 0 K (kcal/mol): -1875.8854447441
Atomization energy at 298.15 K (kcal/mol): -1888.2737274221
Atomization enthalpy at 298.15 K (kcal/mol): -1899.535631445
Atomization free energy at 298.15 K (kcal/mol): -1740.5474411691