Molecule SMILES: CC(CC#C)CC#N
Rotational constants A, B, C (GHz): 6.07081, 0.90964, 0.85
Dipole moment mu (Debye): 3.6033
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1313.4602
Zero-point vibrational energy (Hartree): 0.140144
Internal energy at 0 K (Hartree): -326.717261
Internal energy at 298.15 K (Hartree): -326.708171
Enthalpy at 298.15 K (Hartree): -326.707227
Free energy at 298.15 K (Hartree): -326.751188
Heat capacity at 298.15 K (cal/mol K): 32.459
Atomization energy at 0 K (kcal/mol): -1696.4950543511
Atomization energy at 298.15 K (kcal/mol): -1705.9007867521
Atomization enthalpy at 298.15 K (kcal/mol): -1715.384330269
Atomization free energy at 298.15 K (kcal/mol): -1584.2901700611