Molecule SMILES: CCn1nc(c(n1)N)N
Rotational constants A, B, C (GHz): 3.17948, 1.15344, 0.92227
Dipole moment mu (Debye): 0.5802
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1301.9018
Zero-point vibrational energy (Hartree): 0.149448
Internal energy at 0 K (Hartree): -431.456355
Internal energy at 298.15 K (Hartree): -431.446988
Enthalpy at 298.15 K (Hartree): -431.446044
Free energy at 298.15 K (Hartree): -431.491111
Heat capacity at 298.15 K (cal/mol K): 33.838
Atomization energy at 0 K (kcal/mol): -1661.333215045
Atomization energy at 298.15 K (kcal/mol): -1671.45179767
Atomization enthalpy at 298.15 K (kcal/mol): -1681.527709683
Atomization free energy at 298.15 K (kcal/mol): -1539.288989635