Molecule SMILES: OCC12CC3(CO3)C1O2
Rotational constants A, B, C (GHz): 4.67194, 0.99456, 0.94606
Dipole moment mu (Debye): 2.5709
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1253.4254
Zero-point vibrational energy (Hartree): 0.134261
Internal energy at 0 K (Hartree): -458.888276
Internal energy at 298.15 K (Hartree): -458.880043
Enthalpy at 298.15 K (Hartree): -458.879099
Free energy at 298.15 K (Hartree): -458.92144
Heat capacity at 298.15 K (cal/mol K): 30.998
Atomization energy at 0 K (kcal/mol): -1638.8796880071
Atomization energy at 298.15 K (kcal/mol): -1648.822568112
Atomization enthalpy at 298.15 K (kcal/mol): -1658.30548412
Atomization free energy at 298.15 K (kcal/mol): -1523.294412734