Molecule SMILES: OC1C2C3C(O)C2(O)C13
Rotational constants A, B, C (GHz): 3.08281, 1.39593, 1.14085
Dipole moment mu (Debye): 0.9193
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1071.3799
Zero-point vibrational energy (Hartree): 0.134704
Internal energy at 0 K (Hartree): -458.875223
Internal energy at 298.15 K (Hartree): -458.867087
Enthalpy at 298.15 K (Hartree): -458.866143
Free energy at 298.15 K (Hartree): -458.907418
Heat capacity at 298.15 K (cal/mol K): 31.903
Atomization energy at 0 K (kcal/mol): -1630.6888130301
Atomization energy at 298.15 K (kcal/mol): -1640.6925615081
Atomization enthalpy at 298.15 K (kcal/mol): -1650.1754775161
Atomization free energy at 298.15 K (kcal/mol): -1514.4954815361