Molecule SMILES: C1C2CCC3OCC3C12
Rotational constants A, B, C (GHz): 2.54676, 1.80447, 1.34757
Dipole moment mu (Debye): 1.7499
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1025.95
Zero-point vibrational energy (Hartree): 0.186184
Internal energy at 0 K (Hartree): -387.072901
Internal energy at 298.15 K (Hartree): -387.065599
Enthalpy at 298.15 K (Hartree): -387.064655
Free energy at 298.15 K (Hartree): -387.104713
Heat capacity at 298.15 K (cal/mol K): 29.972
Atomization energy at 0 K (kcal/mol): -2027.4000028301
Atomization energy at 298.15 K (kcal/mol): -2041.4825598081
Atomization enthalpy at 298.15 K (kcal/mol): -2053.337459836
Atomization free energy at 298.15 K (kcal/mol): -1884.7364591891