Molecule SMILES: CC1C2CC(C)C12C#C
Rotational constants A, B, C (GHz): 2.0832, 1.43612, 1.21483
Dipole moment mu (Debye): 0.8594
Isotropic polarizability alpha (Bohr^3): 90.99
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1193.9921
Zero-point vibrational energy (Hartree): 0.181038
Internal energy at 0 K (Hartree): -349.901529
Internal energy at 298.15 K (Hartree): -349.892084
Enthalpy at 298.15 K (Hartree): -349.89114
Free energy at 298.15 K (Hartree): -349.935081
Heat capacity at 298.15 K (cal/mol K): 36.583
Atomization energy at 0 K (kcal/mol): -2056.538383245
Atomization energy at 298.15 K (kcal/mol): -2069.2768159451
Atomization enthalpy at 298.15 K (kcal/mol): -2081.131715973
Atomization free energy at 298.15 K (kcal/mol): -1915.2227289361