Molecule SMILES: CC1(CCC1C#C)C#N
Rotational constants A, B, C (GHz): 2.29281, 1.3367, 1.11427
Dipole moment mu (Debye): 3.9862
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1175.1504
Zero-point vibrational energy (Hartree): 0.146241
Internal energy at 0 K (Hartree): -364.789907
Internal energy at 298.15 K (Hartree): -364.780735
Enthalpy at 298.15 K (Hartree): -364.779791
Free energy at 298.15 K (Hartree): -364.823627
Heat capacity at 298.15 K (cal/mol K): 34.345
Atomization energy at 0 K (kcal/mol): -1838.2330222171
Atomization energy at 298.15 K (kcal/mol): -1848.4764791331
Atomization enthalpy at 298.15 K (kcal/mol): -1858.552391146
Atomization free energy at 298.15 K (kcal/mol): -1716.7711251591