Molecule SMILES: CC(NC(=N)C=O)C=O
Rotational constants A, B, C (GHz): 3.81551, 0.76191, 0.72495
Dipole moment mu (Debye): 2.7523
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0794
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1560.2653
Zero-point vibrational energy (Hartree): 0.132602
Internal energy at 0 K (Hartree): -455.162852
Internal energy at 298.15 K (Hartree): -455.152644
Enthalpy at 298.15 K (Hartree): -455.1517
Free energy at 298.15 K (Hartree): -455.199945
Heat capacity at 298.15 K (cal/mol K): 34.544
Atomization energy at 0 K (kcal/mol): -1650.303489352
Atomization energy at 298.15 K (kcal/mol): -1659.006411673
Atomization enthalpy at 298.15 K (kcal/mol): -1668.489327681
Atomization free energy at 298.15 K (kcal/mol): -1536.823506774