Molecule SMILES: CN=C1C=COC(N)=C1
Rotational constants A, B, C (GHz): 3.90337, 1.11652, 0.87369
Dipole moment mu (Debye): 3.5243
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.1944
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1298.0189
Zero-point vibrational energy (Hartree): 0.136702
Internal energy at 0 K (Hartree): -418.032685
Internal energy at 298.15 K (Hartree): -418.024132
Enthalpy at 298.15 K (Hartree): -418.023188
Free energy at 298.15 K (Hartree): -418.065999
Heat capacity at 298.15 K (cal/mol K): 31.96
Atomization energy at 0 K (kcal/mol): -1705.2983781121
Atomization energy at 298.15 K (kcal/mol): -1715.0404553371
Atomization enthalpy at 298.15 K (kcal/mol): -1724.523371345
Atomization free energy at 298.15 K (kcal/mol): -1589.703062695