Molecule SMILES: c1(nc(nc(n1)O)N)N
Rotational constants A, B, C (GHz): 2.04001, 2.01819, 1.01496
Dipole moment mu (Debye): 2.4634
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1080.8096
Zero-point vibrational energy (Hartree): 0.104449
Internal energy at 0 K (Hartree): -466.292091
Internal energy at 298.15 K (Hartree): -466.284315
Enthalpy at 298.15 K (Hartree): -466.283371
Free energy at 298.15 K (Hartree): -466.324027
Heat capacity at 298.15 K (cal/mol K): 29.803
Atomization energy at 0 K (kcal/mol): -1422.265463734
Atomization energy at 298.15 K (kcal/mol): -1429.827574693
Atomization enthalpy at 298.15 K (kcal/mol): -1437.531502686
Atomization free energy at 298.15 K (kcal/mol): -1324.937562816