Molecule SMILES: CCc1nc(no1)N
Rotational constants A, B, C (GHz): 5.9852, 1.3044, 1.15686
Dipole moment mu (Debye): 1.9403
Isotropic polarizability alpha (Bohr^3): 63.51
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1037.252
Zero-point vibrational energy (Hartree): 0.119923
Internal energy at 0 K (Hartree): -395.999918
Internal energy at 298.15 K (Hartree): -395.992219
Enthalpy at 298.15 K (Hartree): -395.991275
Free energy at 298.15 K (Hartree): -396.032761
Heat capacity at 298.15 K (cal/mol K): 27.719
Atomization energy at 0 K (kcal/mol): -1439.980670313
Atomization energy at 298.15 K (kcal/mol): -1448.480279718
Atomization enthalpy at 298.15 K (kcal/mol): -1456.777831225
Atomization free energy at 298.15 K (kcal/mol): -1339.594290529