Molecule SMILES: c1c(nnn1C(=O)N)N
Rotational constants A, B, C (GHz): 4.67381, 1.11219, 0.89936
Dipole moment mu (Debye): 1.0664
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1201.6251
Zero-point vibrational energy (Hartree): 0.102472
Internal energy at 0 K (Hartree): -466.222375
Internal energy at 298.15 K (Hartree): -466.214201
Enthalpy at 298.15 K (Hartree): -466.213257
Free energy at 298.15 K (Hartree): -466.25533
Heat capacity at 298.15 K (cal/mol K): 29.908
Atomization energy at 0 K (kcal/mol): -1378.51804629
Atomization energy at 298.15 K (kcal/mol): -1385.830408667
Atomization enthalpy at 298.15 K (kcal/mol): -1393.53433666
Atomization free energy at 298.15 K (kcal/mol): -1281.829577043