Molecule SMILES: CC(=N)OC1=CON=N1
Rotational constants A, B, C (GHz): 4.9218, 1.00325, 0.91964
Dipole moment mu (Debye): 3.518
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1238.6053
Zero-point vibrational energy (Hartree): 0.099226
Internal energy at 0 K (Hartree): -469.97772
Internal energy at 298.15 K (Hartree): -469.969589
Enthalpy at 298.15 K (Hartree): -469.968645
Free energy at 298.15 K (Hartree): -470.012709
Heat capacity at 298.15 K (cal/mol K): 28.45
Atomization energy at 0 K (kcal/mol): -1385.869941734
Atomization energy at 298.15 K (kcal/mol): -1393.2099145071
Atomization enthalpy at 298.15 K (kcal/mol): -1400.9138425
Atomization free energy at 298.15 K (kcal/mol): -1290.818015959