Molecule SMILES: OC1C2C3(CO3)CC12O
Rotational constants A, B, C (GHz): 2.67453, 1.48922, 1.16066
Dipole moment mu (Debye): 2.9381
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1073.3635
Zero-point vibrational energy (Hartree): 0.133816
Internal energy at 0 K (Hartree): -458.89169
Internal energy at 298.15 K (Hartree): -458.883291
Enthalpy at 298.15 K (Hartree): -458.882347
Free energy at 298.15 K (Hartree): -458.924325
Heat capacity at 298.15 K (cal/mol K): 32.361
Atomization energy at 0 K (kcal/mol): -1641.0220037331
Atomization energy at 298.15 K (kcal/mol): -1650.860717344
Atomization enthalpy at 298.15 K (kcal/mol): -1660.343633352
Atomization free energy at 298.15 K (kcal/mol): -1525.104776199