Molecule SMILES: CC1=Cc2c([nH]cn2)C1
Rotational constants A, B, C (GHz): 4.98451, 1.21773, 0.99062
Dipole moment mu (Debye): 3.8593
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1171.2039
Zero-point vibrational energy (Hartree): 0.138651
Internal energy at 0 K (Hartree): -380.918918
Internal energy at 298.15 K (Hartree): -380.911472
Enthalpy at 298.15 K (Hartree): -380.910528
Free energy at 298.15 K (Hartree): -380.950619
Heat capacity at 298.15 K (cal/mol K): 28.952
Atomization energy at 0 K (kcal/mol): -1770.5844144721
Atomization energy at 298.15 K (kcal/mol): -1781.0217716691
Atomization enthalpy at 298.15 K (kcal/mol): -1790.504687677
Atomization free energy at 298.15 K (kcal/mol): -1654.2329507101