Molecule SMILES: CC1=CC2OC2C1=O
Rotational constants A, B, C (GHz): 3.50477, 2.17201, 1.48211
Dipole moment mu (Debye): 3.1295
Isotropic polarizability alpha (Bohr^3): 63.23
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 825.7705
Zero-point vibrational energy (Hartree): 0.106741
Internal energy at 0 K (Hartree): -382.544915
Internal energy at 298.15 K (Hartree): -382.53795
Enthalpy at 298.15 K (Hartree): -382.537006
Free energy at 298.15 K (Hartree): -382.576177
Heat capacity at 298.15 K (cal/mol K): 25.639
Atomization energy at 0 K (kcal/mol): -1464.2840938831
Atomization energy at 298.15 K (kcal/mol): -1472.3569971681
Atomization enthalpy at 298.15 K (kcal/mol): -1480.06155267
Atomization free energy at 298.15 K (kcal/mol): -1370.259400341