Molecule SMILES: CC12CC3OCCC1C23
Rotational constants A, B, C (GHz): 3.085, 1.54741, 1.30058
Dipole moment mu (Debye): 1.4614
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1064.3281
Zero-point vibrational energy (Hartree): 0.185266
Internal energy at 0 K (Hartree): -387.0707
Internal energy at 298.15 K (Hartree): -387.063121
Enthalpy at 298.15 K (Hartree): -387.062177
Free energy at 298.15 K (Hartree): -387.102232
Heat capacity at 298.15 K (cal/mol K): 31.201
Atomization energy at 0 K (kcal/mol): -2026.018855521
Atomization energy at 298.15 K (kcal/mol): -2039.9275925061
Atomization enthalpy at 298.15 K (kcal/mol): -2051.782492534
Atomization free energy at 298.15 K (kcal/mol): -1883.1796093601