Molecule SMILES: CNc1ccnc(=O)[nH]1
Rotational constants A, B, C (GHz): 2.98109, 1.351, 0.93519
Dipole moment mu (Debye): 8.4733
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1197.8804
Zero-point vibrational energy (Hartree): 0.126037
Internal energy at 0 K (Hartree): -434.135724
Internal energy at 298.15 K (Hartree): -434.127221
Enthalpy at 298.15 K (Hartree): -434.126277
Free energy at 298.15 K (Hartree): -434.170419
Heat capacity at 298.15 K (cal/mol K): 30.439
Atomization energy at 0 K (kcal/mol): -1621.352106619
Atomization energy at 298.15 K (kcal/mol): -1630.2363790411
Atomization enthalpy at 298.15 K (kcal/mol): -1639.126299044
Atomization free energy at 298.15 K (kcal/mol): -1513.000755098