Molecule SMILES: CNc1ccnc(=O)o1
Rotational constants A, B, C (GHz): 2.9756, 1.40664, 0.96105
Dipole moment mu (Debye): 7.5087
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1160.7198
Zero-point vibrational energy (Hartree): 0.112811
Internal energy at 0 K (Hartree): -454.009089
Internal energy at 298.15 K (Hartree): -454.000647
Enthalpy at 298.15 K (Hartree): -453.999703
Free energy at 298.15 K (Hartree): -454.04313
Heat capacity at 298.15 K (cal/mol K): 29.821
Atomization energy at 0 K (kcal/mol): -1554.1584428991
Atomization energy at 298.15 K (kcal/mol): -1562.1924406261
Atomization enthalpy at 298.15 K (kcal/mol): -1570.489364624
Atomization free energy at 298.15 K (kcal/mol): -1452.134264625