Molecule SMILES: CC12OCOC3C1CC23
Rotational constants A, B, C (GHz): 2.68125, 2.07163, 1.40141
Dipole moment mu (Debye): 1.5274
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0972
HOMO-LUMO gap (Hartree): 0.3436
Electronic spatial extent r2 (Bohr^2): 951.9349
Zero-point vibrational energy (Hartree): 0.16113
Internal energy at 0 K (Hartree): -422.980847
Internal energy at 298.15 K (Hartree): -422.973799
Enthalpy at 298.15 K (Hartree): -422.972855
Free energy at 298.15 K (Hartree): -423.011838
Heat capacity at 298.15 K (cal/mol K): 29.263
Atomization energy at 0 K (kcal/mol): -1833.302056495
Atomization energy at 298.15 K (kcal/mol): -1845.766267762
Atomization enthalpy at 298.15 K (kcal/mol): -1856.43517578
Atomization free energy at 298.15 K (kcal/mol): -1703.2382660651