Molecule SMILES: Cc1c(nc([nH]1)C=O)C
Rotational constants A, B, C (GHz): 3.34633, 1.11628, 0.84585
Dipole moment mu (Debye): 6.2382
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 1334.2069
Zero-point vibrational energy (Hartree): 0.135151
Internal energy at 0 K (Hartree): -418.073531
Internal energy at 298.15 K (Hartree): -418.0643
Enthalpy at 298.15 K (Hartree): -418.063356
Free energy at 298.15 K (Hartree): -418.108683
Heat capacity at 298.15 K (cal/mol K): 32.14
Atomization energy at 0 K (kcal/mol): -1730.929610726
Atomization energy at 298.15 K (kcal/mol): -1740.2462368491
Atomization enthalpy at 298.15 K (kcal/mol): -1749.729152857
Atomization free energy at 298.15 K (kcal/mol): -1616.487656851