Molecule SMILES: c1c(onn1)OC(=N)N
Rotational constants A, B, C (GHz): 5.08025, 1.02138, 0.98107
Dipole moment mu (Debye): 6.4329
Isotropic polarizability alpha (Bohr^3): 61.93
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1170.5684
Zero-point vibrational energy (Hartree): 0.0886
Internal energy at 0 K (Hartree): -486.036974
Internal energy at 298.15 K (Hartree): -486.029063
Enthalpy at 298.15 K (Hartree): -486.028119
Free energy at 298.15 K (Hartree): -486.07061
Heat capacity at 298.15 K (cal/mol K): 28.388
Atomization energy at 0 K (kcal/mol): -1274.448188676
Atomization energy at 298.15 K (kcal/mol): -1281.037033176
Atomization enthalpy at 298.15 K (kcal/mol): -1288.147965164
Atomization free energy at 298.15 K (kcal/mol): -1184.924617191