Molecule SMILES: CC1OC2C3OC1C23
Rotational constants A, B, C (GHz): 4.07564, 2.29969, 1.9329
Dipole moment mu (Debye): 1.9416
Isotropic polarizability alpha (Bohr^3): 62.81
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 738.3873
Zero-point vibrational energy (Hartree): 0.13137
Internal energy at 0 K (Hartree): -383.690926
Internal energy at 298.15 K (Hartree): -383.684764
Enthalpy at 298.15 K (Hartree): -383.683819
Free energy at 298.15 K (Hartree): -383.720906
Heat capacity at 298.15 K (cal/mol K): 24.906
Atomization energy at 0 K (kcal/mol): -1555.564690568
Atomization energy at 298.15 K (kcal/mol): -1565.918589068
Atomization enthalpy at 298.15 K (kcal/mol): -1574.808509071
Atomization free energy at 298.15 K (kcal/mol): -1447.364568716