Molecule SMILES: CC1(C)C2CC(C#C)C12
Rotational constants A, B, C (GHz): 2.80318, 1.28758, 1.09463
Dipole moment mu (Debye): 0.7728
Isotropic polarizability alpha (Bohr^3): 88.78
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1212.6298
Zero-point vibrational energy (Hartree): 0.180879
Internal energy at 0 K (Hartree): -349.89712
Internal energy at 298.15 K (Hartree): -349.88786
Enthalpy at 298.15 K (Hartree): -349.886916
Free energy at 298.15 K (Hartree): -349.930425
Heat capacity at 298.15 K (cal/mol K): 36.298
Atomization energy at 0 K (kcal/mol): -2053.771696064
Atomization energy at 298.15 K (kcal/mol): -2066.6262179291
Atomization enthalpy at 298.15 K (kcal/mol): -2078.481117957
Atomization free energy at 298.15 K (kcal/mol): -1912.3010470321