Molecule SMILES: C1Cc2c(onc2O)C1
Rotational constants A, B, C (GHz): 3.22671, 1.50847, 1.05088
Dipole moment mu (Debye): 2.3714
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1089.2457
Zero-point vibrational energy (Hartree): 0.126984
Internal energy at 0 K (Hartree): -437.89179
Internal energy at 298.15 K (Hartree): -437.884657
Enthalpy at 298.15 K (Hartree): -437.883712
Free energy at 298.15 K (Hartree): -437.92347
Heat capacity at 298.15 K (cal/mol K): 27.603
Atomization energy at 0 K (kcal/mol): -1629.156436052
Atomization energy at 298.15 K (kcal/mol): -1638.901023313
Atomization enthalpy at 298.15 K (kcal/mol): -1647.790315807
Atomization free energy at 298.15 K (kcal/mol): -1519.273335062