Molecule SMILES: CC12OC3(C)COC1C23
Rotational constants A, B, C (GHz): 2.61687, 1.84029, 1.34929
Dipole moment mu (Debye): 2.1271
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1013.3289
Zero-point vibrational energy (Hartree): 0.158397
Internal energy at 0 K (Hartree): -422.994082
Internal energy at 298.15 K (Hartree): -422.986089
Enthalpy at 298.15 K (Hartree): -422.985145
Free energy at 298.15 K (Hartree): -423.025978
Heat capacity at 298.15 K (cal/mol K): 31.765
Atomization energy at 0 K (kcal/mol): -1841.6071381101
Atomization energy at 298.15 K (kcal/mol): -1853.478353372
Atomization enthalpy at 298.15 K (kcal/mol): -1864.14726139
Atomization free energy at 298.15 K (kcal/mol): -1712.1112433251