Molecule SMILES: CNCc1ncc(o1)N
Rotational constants A, B, C (GHz): 3.50922, 0.99956, 0.9218
Dipole moment mu (Debye): 3.4111
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1338.3877
Zero-point vibrational energy (Hartree): 0.148763
Internal energy at 0 K (Hartree): -435.283782
Internal energy at 298.15 K (Hartree): -435.274598
Enthalpy at 298.15 K (Hartree): -435.273654
Free energy at 298.15 K (Hartree): -435.318871
Heat capacity at 298.15 K (cal/mol K): 32.889
Atomization energy at 0 K (kcal/mol): -1713.917214227
Atomization energy at 298.15 K (kcal/mol): -1724.1512585081
Atomization enthalpy at 298.15 K (kcal/mol): -1734.227170521
Atomization free energy at 298.15 K (kcal/mol): -1592.44213948