Molecule SMILES: C1C2CN1C1=CC=CN21
Rotational constants A, B, C (GHz): 4.11706, 1.67685, 1.43876
Dipole moment mu (Debye): 2.8038
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 917.153
Zero-point vibrational energy (Hartree): 0.140014
Internal energy at 0 K (Hartree): -380.833487
Internal energy at 298.15 K (Hartree): -380.827247
Enthalpy at 298.15 K (Hartree): -380.826302
Free energy at 298.15 K (Hartree): -380.864635
Heat capacity at 298.15 K (cal/mol K): 25.89
Atomization energy at 0 K (kcal/mol): -1716.975693093
Atomization energy at 298.15 K (kcal/mol): -1728.1698261441
Atomization enthalpy at 298.15 K (kcal/mol): -1737.652114643
Atomization free energy at 298.15 K (kcal/mol): -1600.2772168541