Molecule SMILES: O=C1C2COC1OCC2
Rotational constants A, B, C (GHz): 2.26002, 1.84359, 1.79494
Dipole moment mu (Debye): 3.2686
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 901.1296
Zero-point vibrational energy (Hartree): 0.138635
Internal energy at 0 K (Hartree): -458.982055
Internal energy at 298.15 K (Hartree): -458.975124
Enthalpy at 298.15 K (Hartree): -458.97418
Free energy at 298.15 K (Hartree): -459.013269
Heat capacity at 298.15 K (cal/mol K): 27.408
Atomization energy at 0 K (kcal/mol): -1697.7268545181
Atomization energy at 298.15 K (kcal/mol): -1708.486751341
Atomization enthalpy at 298.15 K (kcal/mol): -1717.9696673491
Atomization free energy at 298.15 K (kcal/mol): -1580.917936695