Molecule SMILES: CC12OC3CC1CCC23
Rotational constants A, B, C (GHz): 2.36168, 2.03997, 1.65343
Dipole moment mu (Debye): 1.6843
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 952.1809
Zero-point vibrational energy (Hartree): 0.185479
Internal energy at 0 K (Hartree): -387.09378
Internal energy at 298.15 K (Hartree): -387.086572
Enthalpy at 298.15 K (Hartree): -387.085628
Free energy at 298.15 K (Hartree): -387.124856
Heat capacity at 298.15 K (cal/mol K): 30.408
Atomization energy at 0 K (kcal/mol): -2040.501763241
Atomization energy at 298.15 K (kcal/mol): -2054.643306065
Atomization enthalpy at 298.15 K (kcal/mol): -2066.498206093
Atomization free energy at 298.15 K (kcal/mol): -1897.376372976