Molecule SMILES: c1nc(on1)OC(=N)N
Rotational constants A, B, C (GHz): 5.06045, 1.05316, 1.01884
Dipole moment mu (Debye): 4.1063
Isotropic polarizability alpha (Bohr^3): 60.51
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1145.4081
Zero-point vibrational energy (Hartree): 0.089857
Internal energy at 0 K (Hartree): -486.062403
Internal energy at 298.15 K (Hartree): -486.054665
Enthalpy at 298.15 K (Hartree): -486.053721
Free energy at 298.15 K (Hartree): -486.096043
Heat capacity at 298.15 K (cal/mol K): 27.519
Atomization energy at 0 K (kcal/mol): -1290.405115037
Atomization energy at 298.15 K (kcal/mol): -1297.102518594
Atomization enthalpy at 298.15 K (kcal/mol): -1304.213450582
Atomization free energy at 298.15 K (kcal/mol): -1200.884053588