Molecule SMILES: Cc1c(nc(cn1)N)N
Rotational constants A, B, C (GHz): 3.11161, 1.42064, 0.98275
Dipole moment mu (Debye): 2.4109
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1173.4428
Zero-point vibrational energy (Hartree): 0.137924
Internal energy at 0 K (Hartree): -414.261233
Internal energy at 298.15 K (Hartree): -414.252841
Enthalpy at 298.15 K (Hartree): -414.251897
Free energy at 298.15 K (Hartree): -414.293617
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -1687.839195205
Atomization energy at 298.15 K (kcal/mol): -1697.68167387
Atomization enthalpy at 298.15 K (kcal/mol): -1707.164589878
Atomization free energy at 298.15 K (kcal/mol): -1571.300106252