Molecule SMILES: COC12CCC(CC1)O2
Rotational constants A, B, C (GHz): 2.95386, 1.50256, 1.31716
Dipole moment mu (Debye): 1.4482
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1074.2836
Zero-point vibrational energy (Hartree): 0.184666
Internal energy at 0 K (Hartree): -424.241894
Internal energy at 298.15 K (Hartree): -424.233797
Enthalpy at 298.15 K (Hartree): -424.232853
Free energy at 298.15 K (Hartree): -424.274541
Heat capacity at 298.15 K (cal/mol K): 31.852
Atomization energy at 0 K (kcal/mol): -1996.7687785041
Atomization energy at 298.15 K (kcal/mol): -2010.3518383181
Atomization enthalpy at 298.15 K (kcal/mol): -2022.206738346
Atomization free energy at 298.15 K (kcal/mol): -1854.3731812061