Molecule SMILES: OC1CCC23CC12CO3
Rotational constants A, B, C (GHz): 2.79687, 1.62904, 1.33134
Dipole moment mu (Debye): 2.2865
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1011.6525
Zero-point vibrational energy (Hartree): 0.160415
Internal energy at 0 K (Hartree): -422.974594
Internal energy at 298.15 K (Hartree): -422.967032
Enthalpy at 298.15 K (Hartree): -422.966088
Free energy at 298.15 K (Hartree): -423.006191
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1829.3782427181
Atomization energy at 298.15 K (kcal/mol): -1841.5199143591
Atomization enthalpy at 298.15 K (kcal/mol): -1852.188822377
Atomization free energy at 298.15 K (kcal/mol): -1699.694722742