Molecule SMILES: CNc1c(c(co1)N)N
Rotational constants A, B, C (GHz): 3.15938, 1.22817, 0.9077
Dipole moment mu (Debye): 1.6598
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.1627
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1278.1054
Zero-point vibrational energy (Hartree): 0.148622
Internal energy at 0 K (Hartree): -435.270932
Internal energy at 298.15 K (Hartree): -435.26135
Enthalpy at 298.15 K (Hartree): -435.260406
Free energy at 298.15 K (Hartree): -435.305121
Heat capacity at 298.15 K (cal/mol K): 35.218
Atomization energy at 0 K (kcal/mol): -1705.853723577
Atomization energy at 298.15 K (kcal/mol): -1715.838019276
Atomization enthalpy at 298.15 K (kcal/mol): -1725.913931289
Atomization free energy at 298.15 K (kcal/mol): -1583.81389073