Molecule SMILES: OC1COC2C1OC2=O
Rotational constants A, B, C (GHz): 3.60976, 1.38984, 1.19136
Dipole moment mu (Debye): 3.8567
Isotropic polarizability alpha (Bohr^3): 60.15
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1006.8707
Zero-point vibrational energy (Hartree): 0.113195
Internal energy at 0 K (Hartree): -494.914594
Internal energy at 298.15 K (Hartree): -494.907202
Enthalpy at 298.15 K (Hartree): -494.906258
Free energy at 298.15 K (Hartree): -494.946704
Heat capacity at 298.15 K (cal/mol K): 27.586
Atomization energy at 0 K (kcal/mol): -1519.0612370201
Atomization energy at 298.15 K (kcal/mol): -1527.754119197
Atomization enthalpy at 298.15 K (kcal/mol): -1536.051043195
Atomization free energy at 298.15 K (kcal/mol): -1415.9295053611