Molecule SMILES: c1c(c(n[nH]1)NC=N)N
Rotational constants A, B, C (GHz): 3.16472, 1.38523, 1.00067
Dipole moment mu (Debye): 0.7709
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.1794
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1135.2038
Zero-point vibrational energy (Hartree): 0.127873
Internal energy at 0 K (Hartree): -430.264534
Internal energy at 298.15 K (Hartree): -430.256444
Enthalpy at 298.15 K (Hartree): -430.2555
Free energy at 298.15 K (Hartree): -430.297121
Heat capacity at 298.15 K (cal/mol K): 30.94
Atomization energy at 0 K (kcal/mol): -1541.30643107
Atomization energy at 298.15 K (kcal/mol): -1550.4492372
Atomization enthalpy at 298.15 K (kcal/mol): -1559.339157203
Atomization free energy at 298.15 K (kcal/mol): -1431.272100411