Molecule SMILES: CNc1cnc(o1)NC
Rotational constants A, B, C (GHz): 4.69771, 0.92208, 0.81526
Dipole moment mu (Debye): 2.6436
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.1934
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1442.0615
Zero-point vibrational energy (Hartree): 0.148321
Internal energy at 0 K (Hartree): -435.287729
Internal energy at 298.15 K (Hartree): -435.278382
Enthalpy at 298.15 K (Hartree): -435.277438
Free energy at 298.15 K (Hartree): -435.322461
Heat capacity at 298.15 K (cal/mol K): 33.053
Atomization energy at 0 K (kcal/mol): -1716.39399225
Atomization energy at 298.15 K (kcal/mol): -1726.525752564
Atomization enthalpy at 298.15 K (kcal/mol): -1736.601664577
Atomization free energy at 298.15 K (kcal/mol): -1594.69489679