Molecule SMILES: CN=C1OC(C#N)C1N
Rotational constants A, B, C (GHz): 2.85685, 1.15454, 0.96732
Dipole moment mu (Debye): 3.2203
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1244.5609
Zero-point vibrational energy (Hartree): 0.123778
Internal energy at 0 K (Hartree): -434.057811
Internal energy at 298.15 K (Hartree): -434.048507
Enthalpy at 298.15 K (Hartree): -434.047563
Free energy at 298.15 K (Hartree): -434.0926
Heat capacity at 298.15 K (cal/mol K): 32.227
Atomization energy at 0 K (kcal/mol): -1572.4609979021
Atomization energy at 298.15 K (kcal/mol): -1580.842635615
Atomization enthalpy at 298.15 K (kcal/mol): -1589.732555618
Atomization free energy at 298.15 K (kcal/mol): -1464.168632227