Molecule SMILES: CC1OC2COC12
Rotational constants A, B, C (GHz): 4.68294, 2.79532, 2.28158
Dipole moment mu (Debye): 1.1168
Isotropic polarizability alpha (Bohr^3): 56.46
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 632.793
Zero-point vibrational energy (Hartree): 0.125345
Internal energy at 0 K (Hartree): -345.610758
Internal energy at 298.15 K (Hartree): -345.604577
Enthalpy at 298.15 K (Hartree): -345.603633
Free energy at 298.15 K (Hartree): -345.640676
Heat capacity at 298.15 K (cal/mol K): 23.17
Atomization energy at 0 K (kcal/mol): -1409.106600004
Atomization energy at 298.15 K (kcal/mol): -1418.55939558
Atomization enthalpy at 298.15 K (kcal/mol): -1426.857574596
Atomization free energy at 298.15 K (kcal/mol): -1309.994690999