Molecule SMILES: N=C1C=COC(=O)N=C1
Rotational constants A, B, C (GHz): 3.15313, 1.50526, 1.13738
Dipole moment mu (Debye): 2.7266
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0944
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 1012.4689
Zero-point vibrational energy (Hartree): 0.090301
Internal energy at 0 K (Hartree): -452.767722
Internal energy at 298.15 K (Hartree): -452.760608
Enthalpy at 298.15 K (Hartree): -452.759664
Free energy at 298.15 K (Hartree): -452.799796
Heat capacity at 298.15 K (cal/mol K): 26.229
Atomization energy at 0 K (kcal/mol): -1403.04109801
Atomization energy at 298.15 K (kcal/mol): -1410.131322201
Atomization enthalpy at 298.15 K (kcal/mol): -1417.242254189
Atomization free energy at 298.15 K (kcal/mol): -1313.153571305