Molecule SMILES: Cn1c2c(nn1)COC2
Rotational constants A, B, C (GHz): 3.3409, 1.55195, 1.08138
Dipole moment mu (Debye): 3.9284
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1066.7288
Zero-point vibrational energy (Hartree): 0.126375
Internal energy at 0 K (Hartree): -434.047767
Internal energy at 298.15 K (Hartree): -434.040098
Enthalpy at 298.15 K (Hartree): -434.039154
Free energy at 298.15 K (Hartree): -434.080524
Heat capacity at 298.15 K (cal/mol K): 27.379
Atomization energy at 0 K (kcal/mol): -1566.158297506
Atomization energy at 298.15 K (kcal/mol): -1575.565912434
Atomization enthalpy at 298.15 K (kcal/mol): -1584.455832437
Atomization free energy at 298.15 K (kcal/mol): -1456.590833543