Molecule SMILES: c1c(c(n[nH]c1=O)N)N
Rotational constants A, B, C (GHz): 3.1978, 1.40729, 0.98045
Dipole moment mu (Debye): 5.2516
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1123.0428
Zero-point vibrational energy (Hartree): 0.116015
Internal energy at 0 K (Hartree): -450.173927
Internal energy at 298.15 K (Hartree): -450.166257
Enthalpy at 298.15 K (Hartree): -450.165312
Free energy at 298.15 K (Hartree): -450.205753
Heat capacity at 298.15 K (cal/mol K): 30.242
Atomization energy at 0 K (kcal/mol): -1496.720661602
Atomization energy at 298.15 K (kcal/mol): -1505.238468768
Atomization enthalpy at 298.15 K (kcal/mol): -1513.534765257
Atomization free energy at 298.15 K (kcal/mol): -1392.946360727