Molecule SMILES: CC1=CC2OC1C2=O
Rotational constants A, B, C (GHz): 3.62842, 1.92922, 1.69507
Dipole moment mu (Debye): 2.6313
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 807.9988
Zero-point vibrational energy (Hartree): 0.106596
Internal energy at 0 K (Hartree): -382.51599
Internal energy at 298.15 K (Hartree): -382.509231
Enthalpy at 298.15 K (Hartree): -382.508287
Free energy at 298.15 K (Hartree): -382.546968
Heat capacity at 298.15 K (cal/mol K): 25.364
Atomization energy at 0 K (kcal/mol): -1446.133396058
Atomization energy at 298.15 K (kcal/mol): -1454.335566197
Atomization enthalpy at 298.15 K (kcal/mol): -1462.040121699
Atomization free energy at 298.15 K (kcal/mol): -1351.93048996