Molecule SMILES: c1nc(no1)OC(=N)N
Rotational constants A, B, C (GHz): 5.04931, 1.0375, 0.99519
Dipole moment mu (Debye): 3.3006
Isotropic polarizability alpha (Bohr^3): 60.37
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1159.5433
Zero-point vibrational energy (Hartree): 0.089953
Internal energy at 0 K (Hartree): -486.060777
Internal energy at 298.15 K (Hartree): -486.053113
Enthalpy at 298.15 K (Hartree): -486.052169
Free energy at 298.15 K (Hartree): -486.094111
Heat capacity at 298.15 K (cal/mol K): 27.454
Atomization energy at 0 K (kcal/mol): -1289.384785403
Atomization energy at 298.15 K (kcal/mol): -1296.128624626
Atomization enthalpy at 298.15 K (kcal/mol): -1303.239556614
Atomization free energy at 298.15 K (kcal/mol): -1199.6717062