Molecule SMILES: c1c(nnn1C(=O)N)O
Rotational constants A, B, C (GHz): 4.71823, 1.11274, 0.90039
Dipole moment mu (Debye): 1.4899
Isotropic polarizability alpha (Bohr^3): 62.31
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1175.4728
Zero-point vibrational energy (Hartree): 0.090206
Internal energy at 0 K (Hartree): -486.100619
Internal energy at 298.15 K (Hartree): -486.092829
Enthalpy at 298.15 K (Hartree): -486.091884
Free energy at 298.15 K (Hartree): -486.133226
Heat capacity at 298.15 K (cal/mol K): 28.521
Atomization energy at 0 K (kcal/mol): -1314.385998981
Atomization energy at 298.15 K (kcal/mol): -1321.05077207
Atomization enthalpy at 298.15 K (kcal/mol): -1328.161076549
Atomization free energy at 298.15 K (kcal/mol): -1224.216720735