Molecule SMILES: CC1CC2(C)OCOC12
Rotational constants A, B, C (GHz): 2.40367, 1.69709, 1.27615
Dipole moment mu (Debye): 1.3223
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1088.1523
Zero-point vibrational energy (Hartree): 0.182509
Internal energy at 0 K (Hartree): -424.228968
Internal energy at 298.15 K (Hartree): -424.220319
Enthalpy at 298.15 K (Hartree): -424.219375
Free energy at 298.15 K (Hartree): -424.261981
Heat capacity at 298.15 K (cal/mol K): 33.447
Atomization energy at 0 K (kcal/mol): -1988.6575971701
Atomization energy at 298.15 K (kcal/mol): -2001.8942720161
Atomization enthalpy at 298.15 K (kcal/mol): -2013.7491720441
Atomization free energy at 298.15 K (kcal/mol): -1846.491668166