Molecule SMILES: O=C1CC2OC3C(O1)C23
Rotational constants A, B, C (GHz): 3.42743, 1.70258, 1.41951
Dipole moment mu (Debye): 4.8247
Isotropic polarizability alpha (Bohr^3): 63.9
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 898.2064
Zero-point vibrational energy (Hartree): 0.114139
Internal energy at 0 K (Hartree): -457.753741
Internal energy at 298.15 K (Hartree): -457.747356
Enthalpy at 298.15 K (Hartree): -457.746411
Free energy at 298.15 K (Hartree): -457.78467
Heat capacity at 298.15 K (cal/mol K): 25.464
Atomization energy at 0 K (kcal/mol): -1554.8003846061
Atomization energy at 298.15 K (kcal/mol): -1564.1257958551
Atomization enthalpy at 298.15 K (kcal/mol): -1572.4220923441
Atomization free energy at 298.15 K (kcal/mol): -1451.18358849