Molecule SMILES: c1nc(nn1C(=O)N)N
Rotational constants A, B, C (GHz): 4.37853, 1.16739, 0.92234
Dipole moment mu (Debye): 3.3611
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1172.1601
Zero-point vibrational energy (Hartree): 0.10338
Internal energy at 0 K (Hartree): -466.256987
Internal energy at 298.15 K (Hartree): -466.248934
Enthalpy at 298.15 K (Hartree): -466.24799
Free energy at 298.15 K (Hartree): -466.289756
Heat capacity at 298.15 K (cal/mol K): 29.579
Atomization energy at 0 K (kcal/mol): -1400.237387798
Atomization energy at 298.15 K (kcal/mol): -1407.625678764
Atomization enthalpy at 298.15 K (kcal/mol): -1415.329606757
Atomization free energy at 298.15 K (kcal/mol): -1303.432201877