Molecule SMILES: COC1C(OC)C1OC
Rotational constants A, B, C (GHz): 1.66079, 1.6597, 1.03732
Dipole moment mu (Debye): 1.174
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1281.8225
Zero-point vibrational energy (Hartree): 0.17913
Internal energy at 0 K (Hartree): -461.293494
Internal energy at 298.15 K (Hartree): -461.282862
Enthalpy at 298.15 K (Hartree): -461.281917
Free energy at 298.15 K (Hartree): -461.329337
Heat capacity at 298.15 K (cal/mol K): 36.919
Atomization energy at 0 K (kcal/mol): -1892.4723901411
Atomization energy at 298.15 K (kcal/mol): -1904.4640871311
Atomization enthalpy at 298.15 K (kcal/mol): -1916.3183596501
Atomization free energy at 298.15 K (kcal/mol): -1751.8262879351