Molecule SMILES: O=C1C2OC3COC2C13
Rotational constants A, B, C (GHz): 3.9234, 1.57825, 1.50313
Dipole moment mu (Debye): 2.2252
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 880.5815
Zero-point vibrational energy (Hartree): 0.114578
Internal energy at 0 K (Hartree): -457.74001
Internal energy at 298.15 K (Hartree): -457.733888
Enthalpy at 298.15 K (Hartree): -457.732944
Free energy at 298.15 K (Hartree): -457.770444
Heat capacity at 298.15 K (cal/mol K): 24.835
Atomization energy at 0 K (kcal/mol): -1546.1840585271
Atomization energy at 298.15 K (kcal/mol): -1555.674504643
Atomization enthalpy at 298.15 K (kcal/mol): -1563.971428641
Atomization free energy at 298.15 K (kcal/mol): -1442.256645456