Molecule SMILES: CC1C2OC3(C)C2OC13
Rotational constants A, B, C (GHz): 2.64781, 1.75722, 1.51753
Dipole moment mu (Debye): 0.2983
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 978.292
Zero-point vibrational energy (Hartree): 0.159291
Internal energy at 0 K (Hartree): -422.984265
Internal energy at 298.15 K (Hartree): -422.976652
Enthalpy at 298.15 K (Hartree): -422.975708
Free energy at 298.15 K (Hartree): -423.01587
Heat capacity at 298.15 K (cal/mol K): 30.67
Atomization energy at 0 K (kcal/mol): -1835.4468822571
Atomization energy at 298.15 K (kcal/mol): -1847.556550939
Atomization enthalpy at 298.15 K (kcal/mol): -1858.225458957
Atomization free energy at 298.15 K (kcal/mol): -1705.768382353