Molecule SMILES: Cc1cnc(nn1)N
Rotational constants A, B, C (GHz): 5.87996, 1.6095, 1.27436
Dipole moment mu (Debye): 2.1519
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 916.1326
Zero-point vibrational energy (Hartree): 0.108384
Internal energy at 0 K (Hartree): -374.932694
Internal energy at 298.15 K (Hartree): -374.925435
Enthalpy at 298.15 K (Hartree): -374.924491
Free energy at 298.15 K (Hartree): -374.964392
Heat capacity at 298.15 K (cal/mol K): 26.607
Atomization energy at 0 K (kcal/mol): -1385.8686867161
Atomization energy at 298.15 K (kcal/mol): -1393.755847337
Atomization enthalpy at 298.15 K (kcal/mol): -1401.460402839
Atomization free energy at 298.15 K (kcal/mol): -1291.397206766