Molecule SMILES: CC1(CCC11CN1)C#C
Rotational constants A, B, C (GHz): 2.11177, 1.60852, 1.32187
Dipole moment mu (Debye): 1.5047
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1101.107
Zero-point vibrational energy (Hartree): 0.169584
Internal energy at 0 K (Hartree): -365.944909
Internal energy at 298.15 K (Hartree): -365.935783
Enthalpy at 298.15 K (Hartree): -365.934839
Free energy at 298.15 K (Hartree): -365.978331
Heat capacity at 298.15 K (cal/mol K): 35.42
Atomization energy at 0 K (kcal/mol): -1935.1555523211
Atomization energy at 298.15 K (kcal/mol): -1947.2049801391
Atomization enthalpy at 298.15 K (kcal/mol): -1958.466884162
Atomization free energy at 298.15 K (kcal/mol): -1800.1356958091