Molecule SMILES: c1c(nc(o1)C(=N)N)N
Rotational constants A, B, C (GHz): 4.25461, 1.1188, 0.88719
Dipole moment mu (Debye): 4.267
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1237.1109
Zero-point vibrational energy (Hartree): 0.11469
Internal energy at 0 K (Hartree): -450.165275
Internal energy at 298.15 K (Hartree): -450.157051
Enthalpy at 298.15 K (Hartree): -450.156107
Free energy at 298.15 K (Hartree): -450.198137
Heat capacity at 298.15 K (cal/mol K): 31.039
Atomization energy at 0 K (kcal/mol): -1491.291453734
Atomization energy at 298.15 K (kcal/mol): -1499.461620914
Atomization enthalpy at 298.15 K (kcal/mol): -1507.758544912
Atomization free energy at 298.15 K (kcal/mol): -1388.167252183