Molecule SMILES: c1nc(c(n1C=O)N)N
Rotational constants A, B, C (GHz): 3.36618, 1.29574, 0.94134
Dipole moment mu (Debye): 4.5196
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 1163.8751
Zero-point vibrational energy (Hartree): 0.114278
Internal energy at 0 K (Hartree): -450.172317
Internal energy at 298.15 K (Hartree): -450.163878
Enthalpy at 298.15 K (Hartree): -450.162934
Free energy at 298.15 K (Hartree): -450.205183
Heat capacity at 298.15 K (cal/mol K): 30.966
Atomization energy at 0 K (kcal/mol): -1495.710372112
Atomization energy at 298.15 K (kcal/mol): -1503.745624857
Atomization enthalpy at 298.15 K (kcal/mol): -1512.042548855
Atomization free energy at 298.15 K (kcal/mol): -1392.588680597