Molecule SMILES: OC1C=CC2OC12C=O
Rotational constants A, B, C (GHz): 2.49707, 1.63013, 1.29491
Dipole moment mu (Debye): 3.4286
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 992.3152
Zero-point vibrational energy (Hartree): 0.111621
Internal energy at 0 K (Hartree): -457.748097
Internal energy at 298.15 K (Hartree): -457.740409
Enthalpy at 298.15 K (Hartree): -457.739465
Free energy at 298.15 K (Hartree): -457.780377
Heat capacity at 298.15 K (cal/mol K): 28.957
Atomization energy at 0 K (kcal/mol): -1551.25872381
Atomization energy at 298.15 K (kcal/mol): -1559.766490832
Atomization enthalpy at 298.15 K (kcal/mol): -1568.06341483
Atomization free energy at 298.15 K (kcal/mol): -1448.489692353