Molecule SMILES: CC1NC(=O)C(C=O)=C1
Rotational constants A, B, C (GHz): 2.49172, 1.34594, 0.91903
Dipole moment mu (Debye): 5.0963
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1232.4501
Zero-point vibrational energy (Hartree): 0.123925
Internal energy at 0 K (Hartree): -437.94885
Internal energy at 298.15 K (Hartree): -437.940299
Enthalpy at 298.15 K (Hartree): -437.939354
Free energy at 298.15 K (Hartree): -437.982427
Heat capacity at 298.15 K (cal/mol K): 30.804
Atomization energy at 0 K (kcal/mol): -1664.962099592
Atomization energy at 298.15 K (kcal/mol): -1673.816879091
Atomization enthalpy at 298.15 K (kcal/mol): -1682.706171585
Atomization free energy at 298.15 K (kcal/mol): -1556.269383175