Molecule SMILES: CN1N=COC(=O)C1=N
Rotational constants A, B, C (GHz): 2.59141, 1.87633, 1.09576
Dipole moment mu (Debye): 2.6233
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1019.3095
Zero-point vibrational energy (Hartree): 0.101681
Internal energy at 0 K (Hartree): -470.02581
Internal energy at 298.15 K (Hartree): -470.017992
Enthalpy at 298.15 K (Hartree): -470.017048
Free energy at 298.15 K (Hartree): -470.058635
Heat capacity at 298.15 K (cal/mol K): 28.076
Atomization energy at 0 K (kcal/mol): -1416.046849544
Atomization energy at 298.15 K (kcal/mol): -1423.583232634
Atomization enthalpy at 298.15 K (kcal/mol): -1431.287160627
Atomization free energy at 298.15 K (kcal/mol): -1319.636994293