Molecule SMILES: O=C1OC2CC3C(O2)C13
Rotational constants A, B, C (GHz): 3.12736, 1.85794, 1.62876
Dipole moment mu (Debye): 4.6125
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 845.7624
Zero-point vibrational energy (Hartree): 0.115926
Internal energy at 0 K (Hartree): -457.80504
Internal energy at 298.15 K (Hartree): -457.799143
Enthalpy at 298.15 K (Hartree): -457.798199
Free energy at 298.15 K (Hartree): -457.835258
Heat capacity at 298.15 K (cal/mol K): 24.399
Atomization energy at 0 K (kcal/mol): -1586.9909687971
Atomization energy at 298.15 K (kcal/mol): -1596.6226044381
Atomization enthalpy at 298.15 K (kcal/mol): -1604.919528436
Atomization free energy at 298.15 K (kcal/mol): -1482.9280137821