Molecule SMILES: C1OC2C3CC1C2O3
Rotational constants A, B, C (GHz): 3.95699, 2.47476, 2.24525
Dipole moment mu (Debye): 1.2299
Isotropic polarizability alpha (Bohr^3): 61.92
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 680.5221
Zero-point vibrational energy (Hartree): 0.134134
Internal energy at 0 K (Hartree): -383.715663
Internal energy at 298.15 K (Hartree): -383.710362
Enthalpy at 298.15 K (Hartree): -383.709418
Free energy at 298.15 K (Hartree): -383.744779
Heat capacity at 298.15 K (cal/mol K): 22.486
Atomization energy at 0 K (kcal/mol): -1571.0873807011
Atomization energy at 298.15 K (kcal/mol): -1581.98156445
Atomization enthalpy at 298.15 K (kcal/mol): -1590.872111962
Atomization free energy at 298.15 K (kcal/mol): -1462.3450910731