Molecule SMILES: CC1CC2OCCOC12
Rotational constants A, B, C (GHz): 2.46724, 1.65991, 1.38037
Dipole moment mu (Debye): 0.2896
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1051.2831
Zero-point vibrational energy (Hartree): 0.184454
Internal energy at 0 K (Hartree): -424.211571
Internal energy at 298.15 K (Hartree): -424.203569
Enthalpy at 298.15 K (Hartree): -424.202624
Free energy at 298.15 K (Hartree): -424.2438
Heat capacity at 298.15 K (cal/mol K): 31.808
Atomization energy at 0 K (kcal/mol): -1977.7408230971
Atomization energy at 298.15 K (kcal/mol): -1991.3834962661
Atomization enthalpy at 298.15 K (kcal/mol): -2003.2377687851
Atomization free energy at 298.15 K (kcal/mol): -1835.0829270371