Molecule SMILES: Cc1cc2c([nH]1)[nH]nn2
Rotational constants A, B, C (GHz): 5.34943, 1.25958, 1.02605
Dipole moment mu (Debye): 6.2457
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1102.8219
Zero-point vibrational energy (Hartree): 0.115067
Internal energy at 0 K (Hartree): -412.995566
Internal energy at 298.15 K (Hartree): -412.988076
Enthalpy at 298.15 K (Hartree): -412.987132
Free energy at 298.15 K (Hartree): -413.027327
Heat capacity at 298.15 K (cal/mol K): 28.259
Atomization energy at 0 K (kcal/mol): -1521.473381616
Atomization energy at 298.15 K (kcal/mol): -1530.104767911
Atomization enthalpy at 298.15 K (kcal/mol): -1538.401691909
Atomization free energy at 298.15 K (kcal/mol): -1417.9143163281