Molecule SMILES: C1OC2C3COC12CO3
Rotational constants A, B, C (GHz): 2.87583, 1.92829, 1.72016
Dipole moment mu (Debye): 1.1641
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 856.8581
Zero-point vibrational energy (Hartree): 0.138179
Internal energy at 0 K (Hartree): -458.882068
Internal energy at 298.15 K (Hartree): -458.875767
Enthalpy at 298.15 K (Hartree): -458.874823
Free energy at 298.15 K (Hartree): -458.912412
Heat capacity at 298.15 K (cal/mol K): 26.349
Atomization energy at 0 K (kcal/mol): -1634.9841121351
Atomization energy at 298.15 K (kcal/mol): -1646.1393396281
Atomization enthalpy at 298.15 K (kcal/mol): -1655.622255636
Atomization free energy at 298.15 K (kcal/mol): -1517.6292614821