Molecule SMILES: CC1=CC(=O)OC(=N)C1
Rotational constants A, B, C (GHz): 2.0678, 1.73196, 0.96703
Dipole moment mu (Debye): 4.1699
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1174.6548
Zero-point vibrational energy (Hartree): 0.124268
Internal energy at 0 K (Hartree): -437.952102
Internal energy at 298.15 K (Hartree): -437.943943
Enthalpy at 298.15 K (Hartree): -437.942999
Free energy at 298.15 K (Hartree): -437.985284
Heat capacity at 298.15 K (cal/mol K): 30.074
Atomization energy at 0 K (kcal/mol): -1667.0027588601
Atomization energy at 298.15 K (kcal/mol): -1676.103521887
Atomization enthalpy at 298.15 K (kcal/mol): -1684.99344189
Atomization free energy at 298.15 K (kcal/mol): -1558.062176388