Molecule SMILES: CC12CC3CC1(C#C)C23
Rotational constants A, B, C (GHz): 2.75145, 1.65561, 1.20298
Dipole moment mu (Debye): 0.9104
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1071.2989
Zero-point vibrational energy (Hartree): 0.158605
Internal energy at 0 K (Hartree): -348.681644
Internal energy at 298.15 K (Hartree): -348.6735
Enthalpy at 298.15 K (Hartree): -348.672555
Free energy at 298.15 K (Hartree): -348.713767
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1918.901186694
Atomization energy at 298.15 K (kcal/mol): -1930.6789031151
Atomization enthalpy at 298.15 K (kcal/mol): -1941.347183624
Atomization free energy at 298.15 K (kcal/mol): -1790.0597837961