Molecule SMILES: C(c1nc(no1)N)N
Rotational constants A, B, C (GHz): 5.01043, 1.42603, 1.12527
Dipole moment mu (Debye): 2.2104
Isotropic polarizability alpha (Bohr^3): 59.21
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1003.743
Zero-point vibrational energy (Hartree): 0.109084
Internal energy at 0 K (Hartree): -412.040981
Internal energy at 298.15 K (Hartree): -412.033336
Enthalpy at 298.15 K (Hartree): -412.032392
Free energy at 298.15 K (Hartree): -412.073872
Heat capacity at 298.15 K (cal/mol K): 27.276
Atomization energy at 0 K (kcal/mol): -1317.143901036
Atomization energy at 298.15 K (kcal/mol): -1324.788215674
Atomization enthalpy at 298.15 K (kcal/mol): -1332.492771176
Atomization free energy at 298.15 K (kcal/mol): -1223.165015651