Molecule SMILES: O=C1CC2=CCOC2O1
Rotational constants A, B, C (GHz): 4.05358, 1.36151, 1.12332
Dipole moment mu (Debye): 4.7204
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1039.3234
Zero-point vibrational energy (Hartree): 0.114258
Internal energy at 0 K (Hartree): -457.804274
Internal energy at 298.15 K (Hartree): -457.797454
Enthalpy at 298.15 K (Hartree): -457.79651
Free energy at 298.15 K (Hartree): -457.835834
Heat capacity at 298.15 K (cal/mol K): 26.064
Atomization energy at 0 K (kcal/mol): -1586.5102969031
Atomization energy at 298.15 K (kcal/mol): -1595.562741737
Atomization enthalpy at 298.15 K (kcal/mol): -1603.859665735
Atomization free energy at 298.15 K (kcal/mol): -1483.2894589661