Molecule SMILES: c1nc(nn1C(=O)N)O
Rotational constants A, B, C (GHz): 4.44122, 1.16573, 0.92336
Dipole moment mu (Debye): 1.36
Isotropic polarizability alpha (Bohr^3): 61.71
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1148.4301
Zero-point vibrational energy (Hartree): 0.091238
Internal energy at 0 K (Hartree): -486.133716
Internal energy at 298.15 K (Hartree): -486.126066
Enthalpy at 298.15 K (Hartree): -486.125122
Free energy at 298.15 K (Hartree): -486.16616
Heat capacity at 298.15 K (cal/mol K): 27.969
Atomization energy at 0 K (kcal/mol): -1335.154664354
Atomization energy at 298.15 K (kcal/mol): -1341.907288703
Atomization enthalpy at 298.15 K (kcal/mol): -1349.018220691
Atomization free energy at 298.15 K (kcal/mol): -1244.883102141