Molecule SMILES: Cc1c2c([nH]cn2)[nH]n1
Rotational constants A, B, C (GHz): 3.44457, 1.65018, 1.12344
Dipole moment mu (Debye): 4.6309
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1019.6027
Zero-point vibrational energy (Hartree): 0.115764
Internal energy at 0 K (Hartree): -413.017915
Internal energy at 298.15 K (Hartree): -413.010369
Enthalpy at 298.15 K (Hartree): -413.009424
Free energy at 298.15 K (Hartree): -413.049893
Heat capacity at 298.15 K (cal/mol K): 28.067
Atomization energy at 0 K (kcal/mol): -1535.497580257
Atomization energy at 298.15 K (kcal/mol): -1544.0938260481
Atomization enthalpy at 298.15 K (kcal/mol): -1552.390122537
Atomization free energy at 298.15 K (kcal/mol): -1432.074684422