Molecule SMILES: CC(C)(C)C#CC#N
Rotational constants A, B, C (GHz): 4.49244, 0.90728, 0.90727
Dipole moment mu (Debye): 5.3939
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1341.6161
Zero-point vibrational energy (Hartree): 0.140145
Internal energy at 0 K (Hartree): -326.730817
Internal energy at 298.15 K (Hartree): -326.721598
Enthalpy at 298.15 K (Hartree): -326.720654
Free energy at 298.15 K (Hartree): -326.764462
Heat capacity at 298.15 K (cal/mol K): 33.197
Atomization energy at 0 K (kcal/mol): -1705.001566355
Atomization energy at 298.15 K (kcal/mol): -1714.326350095
Atomization enthalpy at 298.15 K (kcal/mol): -1723.809893612
Atomization free energy at 298.15 K (kcal/mol): -1592.619724527