Molecule SMILES: CC1OC11C2CC1(C)O2
Rotational constants A, B, C (GHz): 2.98492, 1.333, 1.20259
Dipole moment mu (Debye): 3.1788
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1136.3016
Zero-point vibrational energy (Hartree): 0.156555
Internal energy at 0 K (Hartree): -422.942004
Internal energy at 298.15 K (Hartree): -422.933317
Enthalpy at 298.15 K (Hartree): -422.932373
Free energy at 298.15 K (Hartree): -422.974995
Heat capacity at 298.15 K (cal/mol K): 33.199
Atomization energy at 0 K (kcal/mol): -1808.9277244081
Atomization energy at 298.15 K (kcal/mol): -1820.363448424
Atomization enthalpy at 298.15 K (kcal/mol): -1831.032356442
Atomization free energy at 298.15 K (kcal/mol): -1680.118951978