Molecule SMILES: COC1CCC11CC1
Rotational constants A, B, C (GHz): 3.27016, 1.66056, 1.26482
Dipole moment mu (Debye): 1.0322
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1037.5667
Zero-point vibrational energy (Hartree): 0.176459
Internal energy at 0 K (Hartree): -348.969789
Internal energy at 298.15 K (Hartree): -348.961409
Enthalpy at 298.15 K (Hartree): -348.960465
Free energy at 298.15 K (Hartree): -349.002742
Heat capacity at 298.15 K (cal/mol K): 31.306
Atomization energy at 0 K (kcal/mol): -1866.54434577
Atomization energy at 298.15 K (kcal/mol): -1879.061267793
Atomization enthalpy at 298.15 K (kcal/mol): -1890.323799325
Atomization free energy at 298.15 K (kcal/mol): -1733.723908303