Molecule SMILES: NC1=CON=C1OC=N
Rotational constants A, B, C (GHz): 3.34193, 1.17459, 0.87238
Dipole moment mu (Debye): 2.0191
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1235.9782
Zero-point vibrational energy (Hartree): 0.101209
Internal energy at 0 K (Hartree): -469.979941
Internal energy at 298.15 K (Hartree): -469.971716
Enthalpy at 298.15 K (Hartree): -469.970772
Free energy at 298.15 K (Hartree): -470.013639
Heat capacity at 298.15 K (cal/mol K): 29.228
Atomization energy at 0 K (kcal/mol): -1387.263639223
Atomization energy at 298.15 K (kcal/mol): -1394.54462615
Atomization enthalpy at 298.15 K (kcal/mol): -1402.248554143
Atomization free energy at 298.15 K (kcal/mol): -1291.401599329