Molecule SMILES: O=CC1C2OC3C2OC13
Rotational constants A, B, C (GHz): 3.41333, 1.63232, 1.44254
Dipole moment mu (Debye): 2.3726
Isotropic polarizability alpha (Bohr^3): 63.33
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 899.3221
Zero-point vibrational energy (Hartree): 0.112627
Internal energy at 0 K (Hartree): -457.705017
Internal energy at 298.15 K (Hartree): -457.698374
Enthalpy at 298.15 K (Hartree): -457.69743
Free energy at 298.15 K (Hartree): -457.7367
Heat capacity at 298.15 K (cal/mol K): 25.467
Atomization energy at 0 K (kcal/mol): -1524.2256360901
Atomization energy at 298.15 K (kcal/mol): -1533.389150017
Atomization enthalpy at 298.15 K (kcal/mol): -1541.6860740151
Atomization free energy at 298.15 K (kcal/mol): -1421.08198176