Molecule SMILES: COC1=NON=NC1=N
Rotational constants A, B, C (GHz): 2.81771, 1.60652, 1.02982
Dipole moment mu (Debye): 2.0856
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0908
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1066.0854
Zero-point vibrational energy (Hartree): 0.087543
Internal energy at 0 K (Hartree): -485.958089
Internal energy at 298.15 K (Hartree): -485.95026
Enthalpy at 298.15 K (Hartree): -485.949316
Free energy at 298.15 K (Hartree): -485.991047
Heat capacity at 298.15 K (cal/mol K): 27.971
Atomization energy at 0 K (kcal/mol): -1224.947141211
Atomization energy at 298.15 K (kcal/mol): -1231.587441449
Atomization enthalpy at 298.15 K (kcal/mol): -1238.698373437
Atomization free energy at 298.15 K (kcal/mol): -1134.998118624