Molecule SMILES: NC(=O)OC1CNC1=O
Rotational constants A, B, C (GHz): 3.51581, 0.97826, 0.87425
Dipole moment mu (Debye): 3.0006
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1305.2478
Zero-point vibrational energy (Hartree): 0.112511
Internal energy at 0 K (Hartree): -491.139166
Internal energy at 298.15 K (Hartree): -491.130376
Enthalpy at 298.15 K (Hartree): -491.129431
Free energy at 298.15 K (Hartree): -491.174541
Heat capacity at 298.15 K (cal/mol K): 30.843
Atomization energy at 0 K (kcal/mol): -1499.107078329
Atomization energy at 298.15 K (kcal/mol): -1506.922075415
Atomization enthalpy at 298.15 K (kcal/mol): -1515.218371904
Atomization free energy at 298.15 K (kcal/mol): -1397.663973389