Molecule SMILES: Cc1cn(nc1N)C=O
Rotational constants A, B, C (GHz): 3.57816, 1.15006, 0.87589
Dipole moment mu (Debye): 5.1222
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1269.9847
Zero-point vibrational energy (Hartree): 0.124972
Internal energy at 0 K (Hartree): -434.112382
Internal energy at 298.15 K (Hartree): -434.103862
Enthalpy at 298.15 K (Hartree): -434.102918
Free energy at 298.15 K (Hartree): -434.145535
Heat capacity at 298.15 K (cal/mol K): 31.25
Atomization energy at 0 K (kcal/mol): -1606.7047915411
Atomization energy at 298.15 K (kcal/mol): -1615.57839631
Atomization enthalpy at 298.15 K (kcal/mol): -1624.468316313
Atomization free energy at 298.15 K (kcal/mol): -1497.385821142