Molecule SMILES: CC(O)C1N=CNC1=O
Rotational constants A, B, C (GHz): 2.63283, 1.5012, 1.2097
Dipole moment mu (Debye): 2.0684
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1065.5756
Zero-point vibrational energy (Hartree): 0.136372
Internal energy at 0 K (Hartree): -455.192568
Internal energy at 298.15 K (Hartree): -455.184038
Enthalpy at 298.15 K (Hartree): -455.183094
Free energy at 298.15 K (Hartree): -455.225989
Heat capacity at 298.15 K (cal/mol K): 31.717
Atomization energy at 0 K (kcal/mol): -1668.950546796
Atomization energy at 298.15 K (kcal/mol): -1678.706429219
Atomization enthalpy at 298.15 K (kcal/mol): -1688.189345227
Atomization free energy at 298.15 K (kcal/mol): -1553.1663511701