Molecule SMILES: CC1NC1(C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.10136, 1.58288, 1.06046
Dipole moment mu (Debye): 1.5317
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1152.1378
Zero-point vibrational energy (Hartree): 0.135102
Internal energy at 0 K (Hartree): -455.175273
Internal energy at 298.15 K (Hartree): -455.166165
Enthalpy at 298.15 K (Hartree): -455.165221
Free energy at 298.15 K (Hartree): -455.209067
Heat capacity at 298.15 K (cal/mol K): 33.458
Atomization energy at 0 K (kcal/mol): -1658.0977786411
Atomization energy at 298.15 K (kcal/mol): -1667.490960862
Atomization enthalpy at 298.15 K (kcal/mol): -1676.97387687
Atomization free energy at 298.15 K (kcal/mol): -1542.547643872