Molecule SMILES: CC1=CC(=O)OC(=N)N1
Rotational constants A, B, C (GHz): 2.08693, 1.82816, 0.98045
Dipole moment mu (Debye): 5.1562
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1139.3754
Zero-point vibrational energy (Hartree): 0.113303
Internal energy at 0 K (Hartree): -454.0234
Internal energy at 298.15 K (Hartree): -454.015361
Enthalpy at 298.15 K (Hartree): -454.014417
Free energy at 298.15 K (Hartree): -454.056306
Heat capacity at 298.15 K (cal/mol K): 29.74
Atomization energy at 0 K (kcal/mol): -1563.1387241981
Atomization energy at 298.15 K (kcal/mol): -1571.425608052
Atomization enthalpy at 298.15 K (kcal/mol): -1579.72253205
Atomization free energy at 298.15 K (kcal/mol): -1460.402323209