Molecule SMILES: Cc1c(c(n(n1)C)N)N
Rotational constants A, B, C (GHz): 2.33962, 1.60052, 0.9686
Dipole moment mu (Debye): 1.9746
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1226.3405
Zero-point vibrational energy (Hartree): 0.160116
Internal energy at 0 K (Hartree): -415.408789
Internal energy at 298.15 K (Hartree): -415.398796
Enthalpy at 298.15 K (Hartree): -415.397852
Free energy at 298.15 K (Hartree): -415.443428
Heat capacity at 298.15 K (cal/mol K): 35.897
Atomization energy at 0 K (kcal/mol): -1780.089293295
Atomization energy at 298.15 K (kcal/mol): -1790.704235539
Atomization enthalpy at 298.15 K (kcal/mol): -1801.373143557
Atomization free energy at 298.15 K (kcal/mol): -1651.594275365