Molecule SMILES: CC12OC3C1OCC23O
Rotational constants A, B, C (GHz): 2.2185, 1.97648, 1.6757
Dipole moment mu (Debye): 0.4935
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 912.3119
Zero-point vibrational energy (Hartree): 0.135164
Internal energy at 0 K (Hartree): -458.899544
Internal energy at 298.15 K (Hartree): -458.89199
Enthalpy at 298.15 K (Hartree): -458.891045
Free energy at 298.15 K (Hartree): -458.931103
Heat capacity at 298.15 K (cal/mol K): 30.056
Atomization energy at 0 K (kcal/mol): -1645.9504594191
Atomization energy at 298.15 K (kcal/mol): -1656.3194181351
Atomization enthalpy at 298.15 K (kcal/mol): -1665.8017066341
Atomization free energy at 298.15 K (kcal/mol): -1529.3580322011