Molecule SMILES: NC1=CC(=N)OC(=O)C1
Rotational constants A, B, C (GHz): 2.07597, 1.76479, 0.9601
Dipole moment mu (Debye): 5.4038
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1145.6494
Zero-point vibrational energy (Hartree): 0.113531
Internal energy at 0 K (Hartree): -454.008615
Internal energy at 298.15 K (Hartree): -454.000592
Enthalpy at 298.15 K (Hartree): -453.999648
Free energy at 298.15 K (Hartree): -454.041866
Heat capacity at 298.15 K (cal/mol K): 30.075
Atomization energy at 0 K (kcal/mol): -1553.861003633
Atomization energy at 298.15 K (kcal/mol): -1562.157927631
Atomization enthalpy at 298.15 K (kcal/mol): -1570.454851629
Atomization free energy at 298.15 K (kcal/mol): -1451.341093249