Molecule SMILES: NC1=COC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.31365, 1.4711, 1.02011
Dipole moment mu (Debye): 3.953
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1060.4422
Zero-point vibrational energy (Hartree): 0.090018
Internal energy at 0 K (Hartree): -489.933791
Internal energy at 298.15 K (Hartree): -489.926268
Enthalpy at 298.15 K (Hartree): -489.925323
Free energy at 298.15 K (Hartree): -489.965969
Heat capacity at 298.15 K (cal/mol K): 28.168
Atomization energy at 0 K (kcal/mol): -1370.575037368
Atomization energy at 298.15 K (kcal/mol): -1377.407982869
Atomization enthalpy at 298.15 K (kcal/mol): -1384.518287348
Atomization free energy at 298.15 K (kcal/mol): -1280.496747927