Molecule SMILES: CNc1ccnc(c1)O
Rotational constants A, B, C (GHz): 3.88901, 1.10181, 0.86404
Dipole moment mu (Debye): 3.2022
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1300.8509
Zero-point vibrational energy (Hartree): 0.138204
Internal energy at 0 K (Hartree): -418.079842
Internal energy at 298.15 K (Hartree): -418.071586
Enthalpy at 298.15 K (Hartree): -418.070641
Free energy at 298.15 K (Hartree): -418.112704
Heat capacity at 298.15 K (cal/mol K): 31.184
Atomization energy at 0 K (kcal/mol): -1734.889820025
Atomization energy at 298.15 K (kcal/mol): -1744.8182674231
Atomization enthalpy at 298.15 K (kcal/mol): -1754.300555922
Atomization free energy at 298.15 K (kcal/mol): -1619.01087054