Molecule SMILES: CC(CC#N)C#CC#C
Rotational constants A, B, C (GHz): 5.72476, 0.5986, 0.55421
Dipole moment mu (Debye): 3.1539
Isotropic polarizability alpha (Bohr^3): 92.68
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1881.0709
Zero-point vibrational energy (Hartree): 0.121827
Internal energy at 0 K (Hartree): -363.580055
Internal energy at 298.15 K (Hartree): -363.570272
Enthalpy at 298.15 K (Hartree): -363.569328
Free energy at 298.15 K (Hartree): -363.615338
Heat capacity at 298.15 K (cal/mol K): 34.639
Atomization energy at 0 K (kcal/mol): -1706.891623463
Atomization energy at 298.15 K (kcal/mol): -1714.974566892
Atomization enthalpy at 298.15 K (kcal/mol): -1723.864486895
Atomization free energy at 298.15 K (kcal/mol): -1599.7814847441