Molecule SMILES: CC12C3CC1OCOC23
Rotational constants A, B, C (GHz): 2.56197, 1.71276, 1.61986
Dipole moment mu (Debye): 1.6601
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 964.1359
Zero-point vibrational energy (Hartree): 0.161274
Internal energy at 0 K (Hartree): -422.991223
Internal energy at 298.15 K (Hartree): -422.983828
Enthalpy at 298.15 K (Hartree): -422.982883
Free energy at 298.15 K (Hartree): -423.022727
Heat capacity at 298.15 K (cal/mol K): 29.663
Atomization energy at 0 K (kcal/mol): -1839.8130898791
Atomization energy at 298.15 K (kcal/mol): -1852.0595555231
Atomization enthalpy at 298.15 K (kcal/mol): -1862.7278360321
Atomization free energy at 298.15 K (kcal/mol): -1710.071211566