Molecule SMILES: Cc1c(onc1N)C=O
Rotational constants A, B, C (GHz): 3.27135, 1.25797, 0.91477
Dipole moment mu (Debye): 5.9188
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 1201.3597
Zero-point vibrational energy (Hartree): 0.111895
Internal energy at 0 K (Hartree): -453.953734
Internal energy at 298.15 K (Hartree): -453.94516
Enthalpy at 298.15 K (Hartree): -453.944216
Free energy at 298.15 K (Hartree): -453.987044
Heat capacity at 298.15 K (cal/mol K): 30.762
Atomization energy at 0 K (kcal/mol): -1519.422682204
Atomization energy at 298.15 K (kcal/mol): -1527.373848743
Atomization enthalpy at 298.15 K (kcal/mol): -1535.670772741
Atomization free energy at 298.15 K (kcal/mol): -1416.939794851