Molecule SMILES: CC#CC(C)C#CC#N
Rotational constants A, B, C (GHz): 2.67514, 0.68491, 0.5625
Dipole moment mu (Debye): 5.4308
Isotropic polarizability alpha (Bohr^3): 92.53
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1910.4778
Zero-point vibrational energy (Hartree): 0.121816
Internal energy at 0 K (Hartree): -363.579505
Internal energy at 298.15 K (Hartree): -363.569156
Enthalpy at 298.15 K (Hartree): -363.568212
Free energy at 298.15 K (Hartree): -363.617316
Heat capacity at 298.15 K (cal/mol K): 34.644
Atomization energy at 0 K (kcal/mol): -1706.546493513
Atomization energy at 298.15 K (kcal/mol): -1714.2742668481
Atomization enthalpy at 298.15 K (kcal/mol): -1723.164186851
Atomization free energy at 298.15 K (kcal/mol): -1601.0226975461