Molecule SMILES: Cn1ccnc(c1=O)N
Rotational constants A, B, C (GHz): 2.51095, 1.86717, 1.07842
Dipole moment mu (Debye): 1.672
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1064.2929
Zero-point vibrational energy (Hartree): 0.126021
Internal energy at 0 K (Hartree): -434.140293
Internal energy at 298.15 K (Hartree): -434.131878
Enthalpy at 298.15 K (Hartree): -434.130934
Free energy at 298.15 K (Hartree): -434.174717
Heat capacity at 298.15 K (cal/mol K): 30.897
Atomization energy at 0 K (kcal/mol): -1624.21919524
Atomization energy at 298.15 K (kcal/mol): -1633.158688454
Atomization enthalpy at 298.15 K (kcal/mol): -1642.048608457
Atomization free energy at 298.15 K (kcal/mol): -1515.69778878