Molecule SMILES: CC1OC(=N)C=C1C=O
Rotational constants A, B, C (GHz): 3.29805, 1.22804, 0.9415
Dipole moment mu (Debye): 0.44
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0932
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1198.0188
Zero-point vibrational energy (Hartree): 0.124061
Internal energy at 0 K (Hartree): -437.927825
Internal energy at 298.15 K (Hartree): -437.919611
Enthalpy at 298.15 K (Hartree): -437.918667
Free energy at 298.15 K (Hartree): -437.96083
Heat capacity at 298.15 K (cal/mol K): 30.105
Atomization energy at 0 K (kcal/mol): -1651.768722867
Atomization energy at 298.15 K (kcal/mol): -1660.834972899
Atomization enthalpy at 298.15 K (kcal/mol): -1669.724892902
Atomization free energy at 298.15 K (kcal/mol): -1542.717071302