Molecule SMILES: CCc1c(nc(o1)N)N
Rotational constants A, B, C (GHz): 2.32725, 1.37554, 0.91299
Dipole moment mu (Debye): 0.7342
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.1743
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1289.9368
Zero-point vibrational energy (Hartree): 0.148474
Internal energy at 0 K (Hartree): -435.311615
Internal energy at 298.15 K (Hartree): -435.302237
Enthalpy at 298.15 K (Hartree): -435.301293
Free energy at 298.15 K (Hartree): -435.345948
Heat capacity at 298.15 K (cal/mol K): 34.522
Atomization energy at 0 K (kcal/mol): -1731.382672224
Atomization energy at 298.15 K (kcal/mol): -1741.494979759
Atomization enthalpy at 298.15 K (kcal/mol): -1751.570891772
Atomization free energy at 298.15 K (kcal/mol): -1609.4332006731