Molecule SMILES: CC1OC2C3OC1(C)C23
Rotational constants A, B, C (GHz): 2.38264, 2.10502, 1.49216
Dipole moment mu (Debye): 2.0709
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 954.7593
Zero-point vibrational energy (Hartree): 0.158717
Internal energy at 0 K (Hartree): -422.989433
Internal energy at 298.15 K (Hartree): -422.981678
Enthalpy at 298.15 K (Hartree): -422.980734
Free energy at 298.15 K (Hartree): -423.021095
Heat capacity at 298.15 K (cal/mol K): 31.254
Atomization energy at 0 K (kcal/mol): -1838.6898487691
Atomization energy at 298.15 K (kcal/mol): -1850.710411173
Atomization enthalpy at 298.15 K (kcal/mol): -1861.379319191
Atomization free energy at 298.15 K (kcal/mol): -1709.047116878