Molecule SMILES: c1cncc2c1con2
Rotational constants A, B, C (GHz): 4.11673, 1.65637, 1.18114
Dipole moment mu (Debye): 3.1158
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0796
HOMO-LUMO gap (Hartree): 0.1594
Electronic spatial extent r2 (Bohr^2): 936.0919
Zero-point vibrational energy (Hartree): 0.093114
Internal energy at 0 K (Hartree): -415.629119
Internal energy at 298.15 K (Hartree): -415.623367
Enthalpy at 298.15 K (Hartree): -415.622423
Free energy at 298.15 K (Hartree): -415.659203
Heat capacity at 298.15 K (cal/mol K): 22.98
Atomization energy at 0 K (kcal/mol): -1452.742320846
Atomization energy at 298.15 K (kcal/mol): -1460.687839804
Atomization enthalpy at 298.15 K (kcal/mol): -1467.798771792
Atomization free energy at 298.15 K (kcal/mol): -1361.862074903