Molecule SMILES: C1CC(C1)C#CC#N
Rotational constants A, B, C (GHz): 8.91265, 0.79874, 0.76996
Dipole moment mu (Debye): 5.6214
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1422.549
Zero-point vibrational energy (Hartree): 0.119768
Internal energy at 0 K (Hartree): -325.508438
Internal energy at 298.15 K (Hartree): -325.500815
Enthalpy at 298.15 K (Hartree): -325.499871
Free energy at 298.15 K (Hartree): -325.541061
Heat capacity at 298.15 K (cal/mol K): 27.265
Atomization energy at 0 K (kcal/mol): -1565.799362358
Atomization energy at 298.15 K (kcal/mol): -1574.348544974
Atomization enthalpy at 298.15 K (kcal/mol): -1582.646096481
Atomization free energy at 298.15 K (kcal/mol): -1466.147168104