Molecule SMILES: Cc1cc2cnoc2o1
Rotational constants A, B, C (GHz): 5.3571, 1.28623, 1.04394
Dipole moment mu (Debye): 3.9609
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1078.3079
Zero-point vibrational energy (Hartree): 0.102296
Internal energy at 0 K (Hartree): -436.68452
Internal energy at 298.15 K (Hartree): -436.677672
Enthalpy at 298.15 K (Hartree): -436.676728
Free energy at 298.15 K (Hartree): -436.715806
Heat capacity at 298.15 K (cal/mol K): 26.024
Atomization energy at 0 K (kcal/mol): -1499.4352655361
Atomization energy at 298.15 K (kcal/mol): -1507.581587374
Atomization enthalpy at 298.15 K (kcal/mol): -1515.2855153671
Atomization free energy at 298.15 K (kcal/mol): -1402.675887772