Molecule SMILES: CNc1c(cn[nH]1)C=O
Rotational constants A, B, C (GHz): 2.67457, 1.2969, 0.88008
Dipole moment mu (Debye): 6.592
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1259.3062
Zero-point vibrational energy (Hartree): 0.125401
Internal energy at 0 K (Hartree): -434.094207
Internal energy at 298.15 K (Hartree): -434.085537
Enthalpy at 298.15 K (Hartree): -434.084593
Free energy at 298.15 K (Hartree): -434.127835
Heat capacity at 298.15 K (cal/mol K): 30.886
Atomization energy at 0 K (kcal/mol): -1595.299815466
Atomization energy at 298.15 K (kcal/mol): -1604.079293885
Atomization enthalpy at 298.15 K (kcal/mol): -1612.969213888
Atomization free energy at 298.15 K (kcal/mol): -1486.278911842