Molecule SMILES: Cc1nc(n(n1)C)C=O
Rotational constants A, B, C (GHz): 2.58595, 1.39644, 0.9172
Dipole moment mu (Debye): 4.1257
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0732
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1233.4985
Zero-point vibrational energy (Hartree): 0.12382
Internal energy at 0 K (Hartree): -434.107674
Internal energy at 298.15 K (Hartree): -434.098682
Enthalpy at 298.15 K (Hartree): -434.097738
Free energy at 298.15 K (Hartree): -434.142514
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -1603.750479169
Atomization energy at 298.15 K (kcal/mol): -1612.32789969
Atomization enthalpy at 298.15 K (kcal/mol): -1621.217819693
Atomization free energy at 298.15 K (kcal/mol): -1495.490116453