Molecule SMILES: N=C1OCC(NC=O)=C1
Rotational constants A, B, C (GHz): 3.78882, 1.06613, 0.8364
Dipole moment mu (Debye): 6.1874
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1284.4498
Zero-point vibrational energy (Hartree): 0.113847
Internal energy at 0 K (Hartree): -453.993982
Internal energy at 298.15 K (Hartree): -453.986144
Enthalpy at 298.15 K (Hartree): -453.9852
Free energy at 298.15 K (Hartree): -454.026894
Heat capacity at 298.15 K (cal/mol K): 28.66
Atomization energy at 0 K (kcal/mol): -1544.678664436
Atomization energy at 298.15 K (kcal/mol): -1553.091677599
Atomization enthalpy at 298.15 K (kcal/mol): -1561.388601597
Atomization free energy at 298.15 K (kcal/mol): -1441.9460285011