Molecule SMILES: NC1=CC(=O)OC(=N)C1
Rotational constants A, B, C (GHz): 2.07766, 1.78, 0.9802
Dipole moment mu (Debye): 5.9425
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1131.7389
Zero-point vibrational energy (Hartree): 0.113729
Internal energy at 0 K (Hartree): -454.010409
Internal energy at 298.15 K (Hartree): -454.00244
Enthalpy at 298.15 K (Hartree): -454.001495
Free energy at 298.15 K (Hartree): -454.043149
Heat capacity at 298.15 K (cal/mol K): 30.053
Atomization energy at 0 K (kcal/mol): -1554.986754779
Atomization energy at 298.15 K (kcal/mol): -1563.317564263
Atomization enthalpy at 298.15 K (kcal/mol): -1571.613860752
Atomization free energy at 298.15 K (kcal/mol): -1452.146187296