Molecule SMILES: COC(C)C1CC1C
Rotational constants A, B, C (GHz): 2.80813, 1.56451, 1.18067
Dipole moment mu (Debye): 1.1503
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1133.5263
Zero-point vibrational energy (Hartree): 0.198378
Internal energy at 0 K (Hartree): -350.187024
Internal energy at 298.15 K (Hartree): -350.177226
Enthalpy at 298.15 K (Hartree): -350.176282
Free energy at 298.15 K (Hartree): -350.221669
Heat capacity at 298.15 K (cal/mol K): 35.574
Atomization energy at 0 K (kcal/mol): -2002.518643471
Atomization energy at 298.15 K (kcal/mol): -2015.92286322
Atomization enthalpy at 298.15 K (kcal/mol): -2028.371386762
Atomization free energy at 298.15 K (kcal/mol): -1857.38898946