Molecule SMILES: CC1(C)OCC2OCC12
Rotational constants A, B, C (GHz): 2.67853, 1.57446, 1.31933
Dipole moment mu (Debye): 2.2222
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1069.1935
Zero-point vibrational energy (Hartree): 0.182818
Internal energy at 0 K (Hartree): -424.221457
Internal energy at 298.15 K (Hartree): -424.213026
Enthalpy at 298.15 K (Hartree): -424.212082
Free energy at 298.15 K (Hartree): -424.25404
Heat capacity at 298.15 K (cal/mol K): 33.179
Atomization energy at 0 K (kcal/mol): -1983.9443770711
Atomization energy at 298.15 K (kcal/mol): -1997.3178488791
Atomization enthalpy at 298.15 K (kcal/mol): -2009.172748907
Atomization free energy at 298.15 K (kcal/mol): -1841.508619197