Molecule SMILES: CC1(CC1)C#CCC#N
Rotational constants A, B, C (GHz): 3.74835, 0.70793, 0.62977
Dipole moment mu (Debye): 4.0562
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1763.7886
Zero-point vibrational energy (Hartree): 0.146105
Internal energy at 0 K (Hartree): -364.789636
Internal energy at 298.15 K (Hartree): -364.779901
Enthalpy at 298.15 K (Hartree): -364.778956
Free energy at 298.15 K (Hartree): -364.826332
Heat capacity at 298.15 K (cal/mol K): 34.541
Atomization energy at 0 K (kcal/mol): -1838.062967278
Atomization energy at 298.15 K (kcal/mol): -1847.9531366271
Atomization enthalpy at 298.15 K (kcal/mol): -1858.028421131
Atomization free energy at 298.15 K (kcal/mol): -1718.4685370041