Molecule SMILES: Cc1c(nc(o1)C)C=O
Rotational constants A, B, C (GHz): 2.44374, 1.39395, 0.89755
Dipole moment mu (Debye): 5.0294
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1257.4231
Zero-point vibrational energy (Hartree): 0.122826
Internal energy at 0 K (Hartree): -437.949009
Internal energy at 298.15 K (Hartree): -437.94016
Enthalpy at 298.15 K (Hartree): -437.939216
Free energy at 298.15 K (Hartree): -437.982937
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -1665.061873523
Atomization energy at 298.15 K (kcal/mol): -1673.72965534
Atomization enthalpy at 298.15 K (kcal/mol): -1682.619575343
Atomization free energy at 298.15 K (kcal/mol): -1556.589412765