Molecule SMILES: c1c(nn(c1N)C=O)N
Rotational constants A, B, C (GHz): 2.50624, 1.484, 0.93493
Dipole moment mu (Debye): 6.0062
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1175.2499
Zero-point vibrational energy (Hartree): 0.114253
Internal energy at 0 K (Hartree): -450.159236
Internal energy at 298.15 K (Hartree): -450.150975
Enthalpy at 298.15 K (Hartree): -450.150031
Free energy at 298.15 K (Hartree): -450.191869
Heat capacity at 298.15 K (cal/mol K): 31.055
Atomization energy at 0 K (kcal/mol): -1487.501926883
Atomization energy at 298.15 K (kcal/mol): -1495.64887623
Atomization enthalpy at 298.15 K (kcal/mol): -1503.945800228
Atomization free energy at 298.15 K (kcal/mol): -1384.234025771