Molecule SMILES: CC1C2OC(C)(C)OC12
Rotational constants A, B, C (GHz): 2.95677, 1.43404, 1.27482
Dipole moment mu (Debye): 0.8601
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1112.4436
Zero-point vibrational energy (Hartree): 0.180431
Internal energy at 0 K (Hartree): -424.222252
Internal energy at 298.15 K (Hartree): -424.212978
Enthalpy at 298.15 K (Hartree): -424.212033
Free energy at 298.15 K (Hartree): -424.255944
Heat capacity at 298.15 K (cal/mol K): 35.397
Atomization energy at 0 K (kcal/mol): -1984.4432467261
Atomization energy at 298.15 K (kcal/mol): -1997.2877284471
Atomization enthalpy at 298.15 K (kcal/mol): -2009.142000966
Atomization free energy at 298.15 K (kcal/mol): -1842.703396333