Molecule SMILES: C1C=C(CN=CO1)C#N
Rotational constants A, B, C (GHz): 3.57783, 1.18523, 0.91508
Dipole moment mu (Debye): 3.7251
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1193.9085
Zero-point vibrational energy (Hartree): 0.113838
Internal energy at 0 K (Hartree): -416.818199
Internal energy at 298.15 K (Hartree): -416.810223
Enthalpy at 298.15 K (Hartree): -416.809279
Free energy at 298.15 K (Hartree): -416.851574
Heat capacity at 298.15 K (cal/mol K): 28.435
Atomization energy at 0 K (kcal/mol): -1571.049102652
Atomization energy at 298.15 K (kcal/mol): -1579.3761470821
Atomization enthalpy at 298.15 K (kcal/mol): -1587.67307108
Atomization free energy at 298.15 K (kcal/mol): -1468.863027056