Molecule SMILES: Cc1c(nc([nH]1)C)C=O
Rotational constants A, B, C (GHz): 2.36244, 1.39364, 0.88624
Dipole moment mu (Debye): 7.2201
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1284.7803
Zero-point vibrational energy (Hartree): 0.135469
Internal energy at 0 K (Hartree): -418.077363
Internal energy at 298.15 K (Hartree): -418.068265
Enthalpy at 298.15 K (Hartree): -418.067321
Free energy at 298.15 K (Hartree): -418.111588
Heat capacity at 298.15 K (cal/mol K): 32.134
Atomization energy at 0 K (kcal/mol): -1733.334225214
Atomization energy at 298.15 K (kcal/mol): -1742.734310034
Atomization enthalpy at 298.15 K (kcal/mol): -1752.217226042
Atomization free energy at 298.15 K (kcal/mol): -1618.310570496