Molecule SMILES: CC12C3CC1(O)COC23
Rotational constants A, B, C (GHz): 2.09019, 2.0289, 1.60634
Dipole moment mu (Debye): 2.3702
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 958.8414
Zero-point vibrational energy (Hartree): 0.159298
Internal energy at 0 K (Hartree): -422.997431
Internal energy at 298.15 K (Hartree): -422.989416
Enthalpy at 298.15 K (Hartree): -422.988472
Free energy at 298.15 K (Hartree): -423.029361
Heat capacity at 298.15 K (cal/mol K): 31.872
Atomization energy at 0 K (kcal/mol): -1843.7086657511
Atomization energy at 298.15 K (kcal/mol): -1855.5660758151
Atomization enthalpy at 298.15 K (kcal/mol): -1866.2349838331
Atomization free energy at 298.15 K (kcal/mol): -1714.2341062721