Molecule SMILES: c1c(nc(o1)N)NC=N
Rotational constants A, B, C (GHz): 5.67373, 0.97205, 0.83049
Dipole moment mu (Debye): 2.0619
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.1884
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1308.2366
Zero-point vibrational energy (Hartree): 0.114874
Internal energy at 0 K (Hartree): -450.165133
Internal energy at 298.15 K (Hartree): -450.157064
Enthalpy at 298.15 K (Hartree): -450.15612
Free energy at 298.15 K (Hartree): -450.197797
Heat capacity at 298.15 K (cal/mol K): 30.267
Atomization energy at 0 K (kcal/mol): -1491.202347456
Atomization energy at 298.15 K (kcal/mol): -1499.469778531
Atomization enthalpy at 298.15 K (kcal/mol): -1507.766702529
Atomization free energy at 298.15 K (kcal/mol): -1387.953899123