Molecule SMILES: CC1(C)OCC2COC12
Rotational constants A, B, C (GHz): 2.58083, 1.66282, 1.35521
Dipole moment mu (Debye): 2.0257
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1054.0932
Zero-point vibrational energy (Hartree): 0.182789
Internal energy at 0 K (Hartree): -424.223776
Internal energy at 298.15 K (Hartree): -424.215297
Enthalpy at 298.15 K (Hartree): -424.214353
Free energy at 298.15 K (Hartree): -424.256374
Heat capacity at 298.15 K (cal/mol K): 33.203
Atomization energy at 0 K (kcal/mol): -1985.3995704421
Atomization energy at 298.15 K (kcal/mol): -1998.7429218181
Atomization enthalpy at 298.15 K (kcal/mol): -2010.597821846
Atomization free energy at 298.15 K (kcal/mol): -1842.973225203