Molecule SMILES: Cc1[nH]c2nccn2n1
Rotational constants A, B, C (GHz): 5.36918, 1.34402, 1.08221
Dipole moment mu (Debye): 3.593
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1063.4009
Zero-point vibrational energy (Hartree): 0.115854
Internal energy at 0 K (Hartree): -413.026669
Internal energy at 298.15 K (Hartree): -413.019583
Enthalpy at 298.15 K (Hartree): -413.018639
Free energy at 298.15 K (Hartree): -413.058083
Heat capacity at 298.15 K (cal/mol K): 27.104
Atomization energy at 0 K (kcal/mol): -1540.990794043
Atomization energy at 298.15 K (kcal/mol): -1549.875693974
Atomization enthalpy at 298.15 K (kcal/mol): -1558.172617972
Atomization free energy at 298.15 K (kcal/mol): -1437.213983132