Molecule SMILES: N=C1CC2NC(=O)C2O1
Rotational constants A, B, C (GHz): 3.27237, 1.41688, 1.19123
Dipole moment mu (Debye): 4.1017
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1024.2778
Zero-point vibrational energy (Hartree): 0.114463
Internal energy at 0 K (Hartree): -453.980574
Internal energy at 298.15 K (Hartree): -453.973359
Enthalpy at 298.15 K (Hartree): -453.972415
Free energy at 298.15 K (Hartree): -454.012824
Heat capacity at 298.15 K (cal/mol K): 27.287
Atomization energy at 0 K (kcal/mol): -1536.265023764
Atomization energy at 298.15 K (kcal/mol): -1545.068975034
Atomization enthalpy at 298.15 K (kcal/mol): -1553.365899032
Atomization free energy at 298.15 K (kcal/mol): -1433.116976871