Molecule SMILES: Cc1c2c(on1)COC2
Rotational constants A, B, C (GHz): 3.27882, 1.49181, 1.04546
Dipole moment mu (Debye): 2.0248
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1099.9953
Zero-point vibrational energy (Hartree): 0.125389
Internal energy at 0 K (Hartree): -437.871792
Internal energy at 298.15 K (Hartree): -437.864153
Enthalpy at 298.15 K (Hartree): -437.863209
Free energy at 298.15 K (Hartree): -437.904297
Heat capacity at 298.15 K (cal/mol K): 27.883
Atomization energy at 0 K (kcal/mol): -1616.6075110701
Atomization energy at 298.15 K (kcal/mol): -1626.034578777
Atomization enthalpy at 298.15 K (kcal/mol): -1634.92449878
Atomization free energy at 298.15 K (kcal/mol): -1507.242105005