Molecule SMILES: CC12OCC1C1COC21
Rotational constants A, B, C (GHz): 2.79242, 1.717, 1.49337
Dipole moment mu (Debye): 3.0358
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 973.8312
Zero-point vibrational energy (Hartree): 0.159565
Internal energy at 0 K (Hartree): -422.960712
Internal energy at 298.15 K (Hartree): -422.953084
Enthalpy at 298.15 K (Hartree): -422.95214
Free energy at 298.15 K (Hartree): -422.993111
Heat capacity at 298.15 K (cal/mol K): 29.86
Atomization energy at 0 K (kcal/mol): -1820.6671627801
Atomization energy at 298.15 K (kcal/mol): -1832.767418827
Atomization enthalpy at 298.15 K (kcal/mol): -1843.436326845
Atomization free energy at 298.15 K (kcal/mol): -1691.4869050221