Molecule SMILES: Cc1[nH]c2c(n1)cn[nH]2
Rotational constants A, B, C (GHz): 5.40323, 1.27613, 1.03901
Dipole moment mu (Debye): 5.1884
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1093.4252
Zero-point vibrational energy (Hartree): 0.115847
Internal energy at 0 K (Hartree): -413.019416
Internal energy at 298.15 K (Hartree): -413.011948
Enthalpy at 298.15 K (Hartree): -413.011004
Free energy at 298.15 K (Hartree): -413.051273
Heat capacity at 298.15 K (cal/mol K): 27.927
Atomization energy at 0 K (kcal/mol): -1536.439471266
Atomization energy at 298.15 K (kcal/mol): -1545.084662759
Atomization enthalpy at 298.15 K (kcal/mol): -1553.381586757
Atomization free energy at 298.15 K (kcal/mol): -1432.940646842