Molecule SMILES: N=C1OC(=O)CNC1=O
Rotational constants A, B, C (GHz): 3.0068, 1.50605, 1.02679
Dipole moment mu (Debye): 3.4547
Isotropic polarizability alpha (Bohr^3): 62.2
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1055.562
Zero-point vibrational energy (Hartree): 0.089988
Internal energy at 0 K (Hartree): -489.944358
Internal energy at 298.15 K (Hartree): -489.936753
Enthalpy at 298.15 K (Hartree): -489.935808
Free energy at 298.15 K (Hartree): -489.977459
Heat capacity at 298.15 K (cal/mol K): 27.239
Atomization energy at 0 K (kcal/mol): -1377.2059249711
Atomization energy at 298.15 K (kcal/mol): -1383.987414734
Atomization enthalpy at 298.15 K (kcal/mol): -1391.097719213
Atomization free energy at 298.15 K (kcal/mol): -1287.706826337