Molecule SMILES: N=COC1=NOC(=O)N1
Rotational constants A, B, C (GHz): 7.30337, 0.87365, 0.78031
Dipole moment mu (Debye): 3.3525
Isotropic polarizability alpha (Bohr^3): 59.91
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1325.741
Zero-point vibrational energy (Hartree): 0.077318
Internal energy at 0 K (Hartree): -505.952279
Internal energy at 298.15 K (Hartree): -505.944518
Enthalpy at 298.15 K (Hartree): -505.943574
Free energy at 298.15 K (Hartree): -505.98681
Heat capacity at 298.15 K (cal/mol K): 26.661
Atomization energy at 0 K (kcal/mol): -1233.572252416
Atomization energy at 298.15 K (kcal/mol): -1239.366670522
Atomization enthalpy at 298.15 K (kcal/mol): -1245.8846065051
Atomization free energy at 298.15 K (kcal/mol): -1151.347865619