Molecule SMILES: COC12CCC(CO1)C2
Rotational constants A, B, C (GHz): 3.07909, 1.45328, 1.325
Dipole moment mu (Debye): 1.4692
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1074.7983
Zero-point vibrational energy (Hartree): 0.184522
Internal energy at 0 K (Hartree): -424.236539
Internal energy at 298.15 K (Hartree): -424.228514
Enthalpy at 298.15 K (Hartree): -424.22757
Free energy at 298.15 K (Hartree): -424.268898
Heat capacity at 298.15 K (cal/mol K): 31.806
Atomization energy at 0 K (kcal/mol): -1993.4084678091
Atomization energy at 298.15 K (kcal/mol): -2007.0367082711
Atomization enthalpy at 298.15 K (kcal/mol): -2018.891608299
Atomization free energy at 298.15 K (kcal/mol): -1850.832147919