Molecule SMILES: COC1(C)CCC11CN1
Rotational constants A, B, C (GHz): 2.42608, 1.37621, 1.23314
Dipole moment mu (Debye): 2.1138
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1176.9335
Zero-point vibrational energy (Hartree): 0.192912
Internal energy at 0 K (Hartree): -404.304081
Internal energy at 298.15 K (Hartree): -404.294488
Enthalpy at 298.15 K (Hartree): -404.293544
Free energy at 298.15 K (Hartree): -404.338118
Heat capacity at 298.15 K (cal/mol K): 36.472
Atomization energy at 0 K (kcal/mol): -2023.5207421921
Atomization energy at 298.15 K (kcal/mol): -2037.0536012861
Atomization enthalpy at 298.15 K (kcal/mol): -2049.501497319
Atomization free energy at 298.15 K (kcal/mol): -1875.2598182711