Molecule SMILES: C1C(=C(CO1)C#N)C#N
Rotational constants A, B, C (GHz): 1.92044, 1.7781, 0.93413
Dipole moment mu (Debye): 4.1279
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.1032
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1144.1032
Zero-point vibrational energy (Hartree): 0.089697
Internal energy at 0 K (Hartree): -415.634137
Internal energy at 298.15 K (Hartree): -415.626042
Enthalpy at 298.15 K (Hartree): -415.625098
Free energy at 298.15 K (Hartree): -415.668924
Heat capacity at 298.15 K (cal/mol K): 27.381
Atomization energy at 0 K (kcal/mol): -1455.8911610081
Atomization energy at 298.15 K (kcal/mol): -1462.366426379
Atomization enthalpy at 298.15 K (kcal/mol): -1469.477358367
Atomization free energy at 298.15 K (kcal/mol): -1367.962089892