Molecule SMILES: CC#CC(C)C(C)C#N
Rotational constants A, B, C (GHz): 3.35305, 0.8193, 0.68296
Dipole moment mu (Debye): 4.3979
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1658.6185
Zero-point vibrational energy (Hartree): 0.16818
Internal energy at 0 K (Hartree): -366.017552
Internal energy at 298.15 K (Hartree): -366.006489
Enthalpy at 298.15 K (Hartree): -366.005545
Free energy at 298.15 K (Hartree): -366.05488
Heat capacity at 298.15 K (cal/mol K): 38.219
Atomization energy at 0 K (kcal/mol): -1980.7396886081
Atomization energy at 298.15 K (kcal/mol): -1991.5736314931
Atomization enthalpy at 298.15 K (kcal/mol): -2002.835535516
Atomization free energy at 298.15 K (kcal/mol): -1848.1708822501