Molecule SMILES: C(CO)N(C=N)C=O
Rotational constants A, B, C (GHz): 3.72418, 1.36317, 1.05921
Dipole moment mu (Debye): 1.2058
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1073.1092
Zero-point vibrational energy (Hartree): 0.130988
Internal energy at 0 K (Hartree): -417.082444
Internal energy at 298.15 K (Hartree): -417.074285
Enthalpy at 298.15 K (Hartree): -417.073341
Free energy at 298.15 K (Hartree): -417.115397
Heat capacity at 298.15 K (cal/mol K): 29.074
Atomization energy at 0 K (kcal/mol): -1503.694796628
Atomization energy at 298.15 K (kcal/mol): -1512.794304637
Atomization enthalpy at 298.15 K (kcal/mol): -1521.684852149
Atomization free energy at 298.15 K (kcal/mol): -1396.744045195