Molecule SMILES: CC1=CN(C=N)C(=O)C1
Rotational constants A, B, C (GHz): 3.48038, 1.18588, 0.89425
Dipole moment mu (Debye): 4.9975
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1275.1967
Zero-point vibrational energy (Hartree): 0.135609
Internal energy at 0 K (Hartree): -418.056189
Internal energy at 298.15 K (Hartree): -418.047516
Enthalpy at 298.15 K (Hartree): -418.046572
Free energy at 298.15 K (Hartree): -418.089696
Heat capacity at 298.15 K (cal/mol K): 31.599
Atomization energy at 0 K (kcal/mol): -1720.047349648
Atomization energy at 298.15 K (kcal/mol): -1729.714125793
Atomization enthalpy at 298.15 K (kcal/mol): -1739.197041801
Atomization free energy at 298.15 K (kcal/mol): -1604.573143468