Molecule SMILES: CC1C(C)C2=NC=CN12
Rotational constants A, B, C (GHz): 2.994, 1.51505, 1.09854
Dipole moment mu (Debye): 3.8732
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1131.2741
Zero-point vibrational energy (Hartree): 0.160854
Internal energy at 0 K (Hartree): -382.084599
Internal energy at 298.15 K (Hartree): -382.076343
Enthalpy at 298.15 K (Hartree): -382.075399
Free energy at 298.15 K (Hartree): -382.117543
Heat capacity at 298.15 K (cal/mol K): 31.248
Atomization energy at 0 K (kcal/mol): -1874.2081131871
Atomization energy at 298.15 K (kcal/mol): -1885.9142935821
Atomization enthalpy at 298.15 K (kcal/mol): -1896.5832016
Atomization free energy at 298.15 K (kcal/mol): -1745.2656813401