Molecule SMILES: c1nc(c(o1)N)C(=N)N
Rotational constants A, B, C (GHz): 2.81314, 1.58593, 1.01605
Dipole moment mu (Debye): 1.4642
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1091.1829
Zero-point vibrational energy (Hartree): 0.114873
Internal energy at 0 K (Hartree): -450.17696
Internal energy at 298.15 K (Hartree): -450.169009
Enthalpy at 298.15 K (Hartree): -450.168065
Free energy at 298.15 K (Hartree): -450.209203
Heat capacity at 298.15 K (cal/mol K): 30.66
Atomization energy at 0 K (kcal/mol): -1498.623896399
Atomization energy at 298.15 K (kcal/mol): -1506.965373536
Atomization enthalpy at 298.15 K (kcal/mol): -1515.262297534
Atomization free energy at 298.15 K (kcal/mol): -1395.111266777