Molecule SMILES: Cc1c2c([nH]cn2)n[nH]1
Rotational constants A, B, C (GHz): 3.43198, 1.66405, 1.12857
Dipole moment mu (Debye): 0.9874
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1016.2199
Zero-point vibrational energy (Hartree): 0.116338
Internal energy at 0 K (Hartree): -413.023216
Internal energy at 298.15 K (Hartree): -413.015849
Enthalpy at 298.15 K (Hartree): -413.014905
Free energy at 298.15 K (Hartree): -413.055759
Heat capacity at 298.15 K (cal/mol K): 27.49
Atomization energy at 0 K (kcal/mol): -1538.824005466
Atomization energy at 298.15 K (kcal/mol): -1547.532575368
Atomization enthalpy at 298.15 K (kcal/mol): -1555.829499366
Atomization free energy at 298.15 K (kcal/mol): -1435.755652216