Molecule SMILES: NC1=COC(OC=N)=N1
Rotational constants A, B, C (GHz): 6.899, 0.88301, 0.78749
Dipole moment mu (Debye): 3.7828
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1365.8194
Zero-point vibrational energy (Hartree): 0.101424
Internal energy at 0 K (Hartree): -470.022024
Internal energy at 298.15 K (Hartree): -470.013855
Enthalpy at 298.15 K (Hartree): -470.012911
Free energy at 298.15 K (Hartree): -470.055565
Heat capacity at 298.15 K (cal/mol K): 29.266
Atomization energy at 0 K (kcal/mol): -1413.67110047
Atomization energy at 298.15 K (kcal/mol): -1420.987227901
Atomization enthalpy at 298.15 K (kcal/mol): -1428.691155894
Atomization free energy at 298.15 K (kcal/mol): -1317.710541663