Molecule SMILES: Cc1c2c([nH]n1)nc[nH]2
Rotational constants A, B, C (GHz): 3.51024, 1.62892, 1.12036
Dipole moment mu (Debye): 3.0551
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1021.4618
Zero-point vibrational energy (Hartree): 0.11654
Internal energy at 0 K (Hartree): -413.024792
Internal energy at 298.15 K (Hartree): -413.01759
Enthalpy at 298.15 K (Hartree): -413.016646
Free energy at 298.15 K (Hartree): -413.056306
Heat capacity at 298.15 K (cal/mol K): 27.466
Atomization energy at 0 K (kcal/mol): -1539.81295965
Atomization energy at 298.15 K (kcal/mol): -1548.625068537
Atomization enthalpy at 298.15 K (kcal/mol): -1556.921992535
Atomization free energy at 298.15 K (kcal/mol): -1436.098899639