Molecule SMILES: CC1=CC2OC3C2OC13
Rotational constants A, B, C (GHz): 3.04858, 1.78199, 1.50776
Dipole moment mu (Debye): 0.5564
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 926.6602
Zero-point vibrational energy (Hartree): 0.137029
Internal energy at 0 K (Hartree): -421.77825
Internal energy at 298.15 K (Hartree): -421.771529
Enthalpy at 298.15 K (Hartree): -421.770584
Free energy at 298.15 K (Hartree): -421.809126
Heat capacity at 298.15 K (cal/mol K): 27.527
Atomization energy at 0 K (kcal/mol): -1706.5132355361
Atomization energy at 298.15 K (kcal/mol): -1717.405536758
Atomization enthalpy at 298.15 K (kcal/mol): -1726.887825257
Atomization free energy at 298.15 K (kcal/mol): -1589.748243343