Molecule SMILES: CC1OC2COCOC12
Rotational constants A, B, C (GHz): 2.74647, 1.60773, 1.28703
Dipole moment mu (Debye): 2.0961
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1042.5968
Zero-point vibrational energy (Hartree): 0.160489
Internal energy at 0 K (Hartree): -460.144941
Internal energy at 298.15 K (Hartree): -460.137089
Enthalpy at 298.15 K (Hartree): -460.136145
Free energy at 298.15 K (Hartree): -460.177697
Heat capacity at 298.15 K (cal/mol K): 29.997
Atomization energy at 0 K (kcal/mol): -1799.5966655781
Atomization energy at 298.15 K (kcal/mol): -1811.5557321001
Atomization enthalpy at 298.15 K (kcal/mol): -1822.2246401181
Atomization free energy at 298.15 K (kcal/mol): -1670.384404861