Molecule SMILES: CC1OCC2(C)CC1O2
Rotational constants A, B, C (GHz): 3.06503, 1.45907, 1.32585
Dipole moment mu (Debye): 1.2456
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1081.1568
Zero-point vibrational energy (Hartree): 0.182782
Internal energy at 0 K (Hartree): -424.222594
Internal energy at 298.15 K (Hartree): -424.214224
Enthalpy at 298.15 K (Hartree): -424.21328
Free energy at 298.15 K (Hartree): -424.254899
Heat capacity at 298.15 K (cal/mol K): 33.362
Atomization energy at 0 K (kcal/mol): -1984.6578548041
Atomization energy at 298.15 K (kcal/mol): -1998.0696046611
Atomization enthalpy at 298.15 K (kcal/mol): -2009.924504689
Atomization free energy at 298.15 K (kcal/mol): -1842.0476494281