Molecule SMILES: C1Cc2c([nH]nc2N)C1
Rotational constants A, B, C (GHz): 3.15675, 1.50213, 1.04276
Dipole moment mu (Debye): 2.1127
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1128.8643
Zero-point vibrational energy (Hartree): 0.152137
Internal energy at 0 K (Hartree): -398.159674
Internal energy at 298.15 K (Hartree): -398.15193
Enthalpy at 298.15 K (Hartree): -398.150986
Free energy at 298.15 K (Hartree): -398.191661
Heat capacity at 298.15 K (cal/mol K): 30.252
Atomization energy at 0 K (kcal/mol): -1772.714180018
Atomization energy at 298.15 K (kcal/mol): -1783.852464768
Atomization enthalpy at 298.15 K (kcal/mol): -1793.928376781
Atomization free energy at 298.15 K (kcal/mol): -1649.548596025