Molecule SMILES: CC1C2CC1C2CC#C
Rotational constants A, B, C (GHz): 3.63556, 0.94232, 0.89421
Dipole moment mu (Debye): 0.7822
Isotropic polarizability alpha (Bohr^3): 89.29
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1410.2094
Zero-point vibrational energy (Hartree): 0.182049
Internal energy at 0 K (Hartree): -349.868787
Internal energy at 298.15 K (Hartree): -349.859933
Enthalpy at 298.15 K (Hartree): -349.858988
Free energy at 298.15 K (Hartree): -349.902597
Heat capacity at 298.15 K (cal/mol K): 34.537
Atomization energy at 0 K (kcal/mol): -2035.992483567
Atomization energy at 298.15 K (kcal/mol): -2049.1017740861
Atomization enthalpy at 298.15 K (kcal/mol): -2060.956046605
Atomization free energy at 298.15 K (kcal/mol): -1894.8387265801