Molecule SMILES: c1nc(c(o1)NC=N)N
Rotational constants A, B, C (GHz): 3.16159, 1.30338, 0.94787
Dipole moment mu (Debye): 2.6907
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1178.6961
Zero-point vibrational energy (Hartree): 0.11454
Internal energy at 0 K (Hartree): -450.145228
Internal energy at 298.15 K (Hartree): -450.136843
Enthalpy at 298.15 K (Hartree): -450.135898
Free energy at 298.15 K (Hartree): -450.180162
Heat capacity at 298.15 K (cal/mol K): 29.827
Atomization energy at 0 K (kcal/mol): -1478.711780811
Atomization energy at 298.15 K (kcal/mol): -1486.780919042
Atomization enthalpy at 298.15 K (kcal/mol): -1495.077215531
Atomization free energy at 298.15 K (kcal/mol): -1376.887777908