Molecule SMILES: N=C1OC(=O)C(=O)C=C1
Rotational constants A, B, C (GHz): 3.10932, 1.55079, 1.03472
Dipole moment mu (Debye): 3.3968
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): -0.1259
HOMO-LUMO gap (Hartree): 0.1521
Electronic spatial extent r2 (Bohr^2): 1033.7559
Zero-point vibrational energy (Hartree): 0.077947
Internal energy at 0 K (Hartree): -472.678737
Internal energy at 298.15 K (Hartree): -472.671627
Enthalpy at 298.15 K (Hartree): -472.670682
Free energy at 298.15 K (Hartree): -472.710931
Heat capacity at 298.15 K (cal/mol K): 25.918
Atomization energy at 0 K (kcal/mol): -1359.4731481401
Atomization energy at 298.15 K (kcal/mol): -1365.677329623
Atomization enthalpy at 298.15 K (kcal/mol): -1372.194638097
Atomization free energy at 298.15 K (kcal/mol): -1276.398486648