Molecule SMILES: CC#CCC(C)C#N
Rotational constants A, B, C (GHz): 6.24266, 0.82345, 0.75578
Dipole moment mu (Debye): 4.4378
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1479.2196
Zero-point vibrational energy (Hartree): 0.140144
Internal energy at 0 K (Hartree): -326.728182
Internal energy at 298.15 K (Hartree): -326.718508
Enthalpy at 298.15 K (Hartree): -326.717564
Free energy at 298.15 K (Hartree): -326.76391
Heat capacity at 298.15 K (cal/mol K): 32.662
Atomization energy at 0 K (kcal/mol): -1703.3480801401
Atomization energy at 298.15 K (kcal/mol): -1712.3873472851
Atomization enthalpy at 298.15 K (kcal/mol): -1721.870890802
Atomization free energy at 298.15 K (kcal/mol): -1592.2733395591