Molecule SMILES: O=C1C2OCC11COC21
Rotational constants A, B, C (GHz): 2.57751, 2.01203, 1.6403
Dipole moment mu (Debye): 2.7697
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 857.139
Zero-point vibrational energy (Hartree): 0.113318
Internal energy at 0 K (Hartree): -457.676821
Internal energy at 298.15 K (Hartree): -457.670231
Enthalpy at 298.15 K (Hartree): -457.669287
Free energy at 298.15 K (Hartree): -457.707662
Heat capacity at 298.15 K (cal/mol K): 26.056
Atomization energy at 0 K (kcal/mol): -1506.5323923261
Atomization energy at 298.15 K (kcal/mol): -1515.72916423
Atomization enthalpy at 298.15 K (kcal/mol): -1524.026088228
Atomization free energy at 298.15 K (kcal/mol): -1402.8603754181