Molecule SMILES: COC1CC2OCC12
Rotational constants A, B, C (GHz): 4.32023, 1.54526, 1.38692
Dipole moment mu (Debye): 2.2011
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 953.5424
Zero-point vibrational energy (Hartree): 0.153875
Internal energy at 0 K (Hartree): -384.889248
Internal energy at 298.15 K (Hartree): -384.881679
Enthalpy at 298.15 K (Hartree): -384.880735
Free energy at 298.15 K (Hartree): -384.92147
Heat capacity at 298.15 K (cal/mol K): 28.003
Atomization energy at 0 K (kcal/mol): -1679.6709105521
Atomization energy at 298.15 K (kcal/mol): -1690.919009377
Atomization enthalpy at 298.15 K (kcal/mol): -1700.995548899
Atomization free energy at 298.15 K (kcal/mol): -1559.5067021061