Molecule SMILES: CC1(C)OC2C3OC1C23
Rotational constants A, B, C (GHz): 2.99062, 1.73846, 1.54635
Dipole moment mu (Debye): 1.987
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 948.3807
Zero-point vibrational energy (Hartree): 0.158764
Internal energy at 0 K (Hartree): -422.985071
Internal energy at 298.15 K (Hartree): -422.977433
Enthalpy at 298.15 K (Hartree): -422.976489
Free energy at 298.15 K (Hartree): -423.016557
Heat capacity at 298.15 K (cal/mol K): 31.136
Atomization energy at 0 K (kcal/mol): -1835.9526545111
Atomization energy at 298.15 K (kcal/mol): -1848.0466354681
Atomization enthalpy at 298.15 K (kcal/mol): -1858.715543486
Atomization free energy at 298.15 K (kcal/mol): -1706.199481036