Molecule SMILES: C1CC11CCCC11CO1
Rotational constants A, B, C (GHz): 2.05567, 1.99798, 1.24231
Dipole moment mu (Debye): 1.7655
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1084.1758
Zero-point vibrational energy (Hartree): 0.183555
Internal energy at 0 K (Hartree): -387.07335
Internal energy at 298.15 K (Hartree): -387.065279
Enthalpy at 298.15 K (Hartree): -387.064334
Free energy at 298.15 K (Hartree): -387.106055
Heat capacity at 298.15 K (cal/mol K): 32.405
Atomization energy at 0 K (kcal/mol): -2027.6817543711
Atomization energy at 298.15 K (kcal/mol): -2041.2817569281
Atomization enthalpy at 298.15 K (kcal/mol): -2053.136029447
Atomization free energy at 298.15 K (kcal/mol): -1885.5785762671