Molecule SMILES: N#CCC1COC1C#N
Rotational constants A, B, C (GHz): 2.92368, 1.08959, 0.85597
Dipole moment mu (Debye): 2.7333
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2961
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1274.416
Zero-point vibrational energy (Hartree): 0.112587
Internal energy at 0 K (Hartree): -416.806438
Internal energy at 298.15 K (Hartree): -416.797862
Enthalpy at 298.15 K (Hartree): -416.796918
Free energy at 298.15 K (Hartree): -416.841413
Heat capacity at 298.15 K (cal/mol K): 29.393
Atomization energy at 0 K (kcal/mol): -1563.6689693031
Atomization energy at 298.15 K (kcal/mol): -1571.6195083331
Atomization enthalpy at 298.15 K (kcal/mol): -1579.916432331
Atomization free energy at 298.15 K (kcal/mol): -1462.486908107