Molecule SMILES: O=C1OCOC1C1CO1
Rotational constants A, B, C (GHz): 2.81758, 1.53727, 1.22357
Dipole moment mu (Debye): 3.3498
Isotropic polarizability alpha (Bohr^3): 60.43
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1010.2289
Zero-point vibrational energy (Hartree): 0.112934
Internal energy at 0 K (Hartree): -494.904637
Internal energy at 298.15 K (Hartree): -494.897086
Enthalpy at 298.15 K (Hartree): -494.896142
Free energy at 298.15 K (Hartree): -494.937336
Heat capacity at 298.15 K (cal/mol K): 27.151
Atomization energy at 0 K (kcal/mol): -1512.8131299071
Atomization energy at 298.15 K (kcal/mol): -1521.4062381531
Atomization enthalpy at 298.15 K (kcal/mol): -1529.7031621511
Atomization free energy at 298.15 K (kcal/mol): -1410.051001049