Molecule SMILES: CC1NC1C1=CC=CN1
Rotational constants A, B, C (GHz): 3.63037, 1.05625, 1.05154
Dipole moment mu (Debye): 3.0782
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1248.7634
Zero-point vibrational energy (Hartree): 0.161407
Internal energy at 0 K (Hartree): -382.08419
Internal energy at 298.15 K (Hartree): -382.075868
Enthalpy at 298.15 K (Hartree): -382.074924
Free energy at 298.15 K (Hartree): -382.117583
Heat capacity at 298.15 K (cal/mol K): 31.874
Atomization energy at 0 K (kcal/mol): -1873.951462006
Atomization energy at 298.15 K (kcal/mol): -1885.6162268071
Atomization enthalpy at 298.15 K (kcal/mol): -1896.285134825
Atomization free energy at 298.15 K (kcal/mol): -1745.2907817001