Molecule SMILES: CC12OC3CC3C1C2O
Rotational constants A, B, C (GHz): 2.51339, 1.77768, 1.43416
Dipole moment mu (Debye): 1.742
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 995.081
Zero-point vibrational energy (Hartree): 0.159345
Internal energy at 0 K (Hartree): -422.986375
Internal energy at 298.15 K (Hartree): -422.978472
Enthalpy at 298.15 K (Hartree): -422.977528
Free energy at 298.15 K (Hartree): -423.01818
Heat capacity at 298.15 K (cal/mol K): 31.949
Atomization energy at 0 K (kcal/mol): -1836.7709262471
Atomization energy at 298.15 K (kcal/mol): -1848.698617319
Atomization enthalpy at 298.15 K (kcal/mol): -1859.367525337
Atomization free energy at 298.15 K (kcal/mol): -1707.217928143