Molecule SMILES: Cc1cn2cnnc2[nH]1
Rotational constants A, B, C (GHz): 5.43038, 1.29677, 1.05368
Dipole moment mu (Debye): 6.6256
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1081.6467
Zero-point vibrational energy (Hartree): 0.115276
Internal energy at 0 K (Hartree): -413.017041
Internal energy at 298.15 K (Hartree): -413.009798
Enthalpy at 298.15 K (Hartree): -413.008854
Free energy at 298.15 K (Hartree): -413.048568
Heat capacity at 298.15 K (cal/mol K): 27.535
Atomization energy at 0 K (kcal/mol): -1534.949137391
Atomization energy at 298.15 K (kcal/mol): -1543.735518409
Atomization enthalpy at 298.15 K (kcal/mol): -1552.032442407
Atomization free energy at 298.15 K (kcal/mol): -1431.243234997