Molecule SMILES: C1CN=C(NC1=O)C=O
Rotational constants A, B, C (GHz): 2.79141, 1.37603, 0.94503
Dipole moment mu (Debye): 2.4706
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0862
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1163.6172
Zero-point vibrational energy (Hartree): 0.113911
Internal energy at 0 K (Hartree): -454.010607
Internal energy at 298.15 K (Hartree): -454.002929
Enthalpy at 298.15 K (Hartree): -454.001985
Free energy at 298.15 K (Hartree): -454.043193
Heat capacity at 298.15 K (cal/mol K): 28.226
Atomization energy at 0 K (kcal/mol): -1555.1110015611
Atomization energy at 298.15 K (kcal/mol): -1563.624416164
Atomization enthalpy at 298.15 K (kcal/mol): -1571.921340162
Atomization free energy at 298.15 K (kcal/mol): -1452.173797692