Molecule SMILES: CN=C1OCC1C(N)=O
Rotational constants A, B, C (GHz): 2.78741, 1.25633, 0.92321
Dipole moment mu (Debye): 1.8052
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1249.405
Zero-point vibrational energy (Hartree): 0.135751
Internal energy at 0 K (Hartree): -455.175007
Internal energy at 298.15 K (Hartree): -455.165833
Enthalpy at 298.15 K (Hartree): -455.164889
Free energy at 298.15 K (Hartree): -455.209867
Heat capacity at 298.15 K (cal/mol K): 32.33
Atomization energy at 0 K (kcal/mol): -1657.9308612471
Atomization energy at 298.15 K (kcal/mol): -1667.282627874
Atomization enthalpy at 298.15 K (kcal/mol): -1676.765543882
Atomization free energy at 298.15 K (kcal/mol): -1543.049651072