Molecule SMILES: c1c(=O)ocnc(=O)n1
Rotational constants A, B, C (GHz): 3.08327, 1.61071, 1.24716
Dipole moment mu (Debye): 3.2332
Isotropic polarizability alpha (Bohr^3): 58.59
HOMO energy (Hartree): -0.2882
LUMO energy (Hartree): -0.1074
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 927.8642
Zero-point vibrational energy (Hartree): 0.065975
Internal energy at 0 K (Hartree): -488.72145
Internal energy at 298.15 K (Hartree): -488.714572
Enthalpy at 298.15 K (Hartree): -488.713627
Free energy at 298.15 K (Hartree): -488.753298
Heat capacity at 298.15 K (cal/mol K): 24.583
Atomization energy at 0 K (kcal/mol): -1237.6717687131
Atomization energy at 298.15 K (kcal/mol): -1243.132352031
Atomization enthalpy at 298.15 K (kcal/mol): -1249.0566645
Atomization free energy at 298.15 K (kcal/mol): -1160.757363074