Molecule SMILES: CC(CCC#N)CC#C
Rotational constants A, B, C (GHz): 5.54336, 0.58585, 0.55208
Dipole moment mu (Debye): 3.6393
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1937.8725
Zero-point vibrational energy (Hartree): 0.168468
Internal energy at 0 K (Hartree): -366.005017
Internal energy at 298.15 K (Hartree): -365.994502
Enthalpy at 298.15 K (Hartree): -365.993557
Free energy at 298.15 K (Hartree): -366.041386
Heat capacity at 298.15 K (cal/mol K): 37.402
Atomization energy at 0 K (kcal/mol): -1972.8738632931
Atomization energy at 298.15 K (kcal/mol): -1984.0516811101
Atomization enthalpy at 298.15 K (kcal/mol): -1995.312957624
Atomization free energy at 298.15 K (kcal/mol): -1839.7032758041