Molecule SMILES: Cc1cc2c([nH]1)nn[nH]2
Rotational constants A, B, C (GHz): 5.35802, 1.26492, 1.0299
Dipole moment mu (Debye): 4.4144
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1099.2667
Zero-point vibrational energy (Hartree): 0.115669
Internal energy at 0 K (Hartree): -413.003678
Internal energy at 298.15 K (Hartree): -412.996397
Enthalpy at 298.15 K (Hartree): -412.995453
Free energy at 298.15 K (Hartree): -413.035285
Heat capacity at 298.15 K (cal/mol K): 27.79
Atomization energy at 0 K (kcal/mol): -1526.563734624
Atomization energy at 298.15 K (kcal/mol): -1535.3262703001
Atomization enthalpy at 298.15 K (kcal/mol): -1543.623194298
Atomization free energy at 298.15 K (kcal/mol): -1422.9080329501