Molecule SMILES: CC1(C=O)N=CNC1=O
Rotational constants A, B, C (GHz): 2.48547, 1.59, 1.31775
Dipole moment mu (Debye): 4.7078
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 995.4794
Zero-point vibrational energy (Hartree): 0.111624
Internal energy at 0 K (Hartree): -454.000298
Internal energy at 298.15 K (Hartree): -453.991835
Enthalpy at 298.15 K (Hartree): -453.990891
Free energy at 298.15 K (Hartree): -454.03387
Heat capacity at 298.15 K (cal/mol K): 30.142
Atomization energy at 0 K (kcal/mol): -1548.64201128
Atomization energy at 298.15 K (kcal/mol): -1556.662831318
Atomization enthalpy at 298.15 K (kcal/mol): -1564.959755316
Atomization free energy at 298.15 K (kcal/mol): -1446.323531285