Molecule SMILES: c1c(n[nH]n1)C2COC2
Rotational constants A, B, C (GHz): 5.00346, 0.99013, 0.93994
Dipole moment mu (Debye): 1.5575
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1231.362
Zero-point vibrational energy (Hartree): 0.127454
Internal energy at 0 K (Hartree): -434.043635
Internal energy at 298.15 K (Hartree): -434.03621
Enthalpy at 298.15 K (Hartree): -434.035266
Free energy at 298.15 K (Hartree): -434.077076
Heat capacity at 298.15 K (cal/mol K): 26.546
Atomization energy at 0 K (kcal/mol): -1563.565430318
Atomization energy at 298.15 K (kcal/mol): -1573.126157442
Atomization enthalpy at 298.15 K (kcal/mol): -1582.016077445
Atomization free energy at 298.15 K (kcal/mol): -1454.427182511