Molecule SMILES: CNc1cnc(nn1)O
Rotational constants A, B, C (GHz): 5.21162, 1.04892, 0.88027
Dipole moment mu (Debye): 4.5675
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.1521
Electronic spatial extent r2 (Bohr^2): 1257.4329
Zero-point vibrational energy (Hartree): 0.113744
Internal energy at 0 K (Hartree): -450.142497
Internal energy at 298.15 K (Hartree): -450.134494
Enthalpy at 298.15 K (Hartree): -450.13355
Free energy at 298.15 K (Hartree): -450.175349
Heat capacity at 298.15 K (cal/mol K): 29.406
Atomization energy at 0 K (kcal/mol): -1476.998053732
Atomization energy at 298.15 K (kcal/mol): -1485.3069004011
Atomization enthalpy at 298.15 K (kcal/mol): -1493.603824399
Atomization free energy at 298.15 K (kcal/mol): -1373.867577091