Molecule SMILES: N=C1OC(=O)C(C=O)=C1
Rotational constants A, B, C (GHz): 3.65368, 1.26626, 0.94036
Dipole moment mu (Debye): 3.6373
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.1254
HOMO-LUMO gap (Hartree): 0.1523
Electronic spatial extent r2 (Bohr^2): 1123.2084
Zero-point vibrational energy (Hartree): 0.077264
Internal energy at 0 K (Hartree): -472.681331
Internal energy at 298.15 K (Hartree): -472.673962
Enthalpy at 298.15 K (Hartree): -472.673017
Free energy at 298.15 K (Hartree): -472.713783
Heat capacity at 298.15 K (cal/mol K): 26.17
Atomization energy at 0 K (kcal/mol): -1361.1009064861
Atomization energy at 298.15 K (kcal/mol): -1367.142563138
Atomization enthalpy at 298.15 K (kcal/mol): -1373.659871612
Atomization free energy at 298.15 K (kcal/mol): -1278.188142316