Molecule SMILES: CCc1cccnc1C
Rotational constants A, B, C (GHz): 2.55934, 1.44632, 1.00446
Dipole moment mu (Debye): 2.0391
Isotropic polarizability alpha (Bohr^3): 89.01
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1233.0446
Zero-point vibrational energy (Hartree): 0.172226
Internal energy at 0 K (Hartree): -366.088517
Internal energy at 298.15 K (Hartree): -366.079744
Enthalpy at 298.15 K (Hartree): -366.0788
Free energy at 298.15 K (Hartree): -366.122135
Heat capacity at 298.15 K (cal/mol K): 32.943
Atomization energy at 0 K (kcal/mol): -2025.2708647931
Atomization energy at 298.15 K (kcal/mol): -2037.5418032881
Atomization enthalpy at 298.15 K (kcal/mol): -2048.803707311
Atomization free energy at 298.15 K (kcal/mol): -1890.3740000451