Molecule SMILES: CC1C2CC(C)(C#C)C12
Rotational constants A, B, C (GHz): 2.22675, 1.66502, 1.16696
Dipole moment mu (Debye): 0.7249
Isotropic polarizability alpha (Bohr^3): 88.33
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1148.1308
Zero-point vibrational energy (Hartree): 0.180965
Internal energy at 0 K (Hartree): -349.896542
Internal energy at 298.15 K (Hartree): -349.887316
Enthalpy at 298.15 K (Hartree): -349.886372
Free energy at 298.15 K (Hartree): -349.929722
Heat capacity at 298.15 K (cal/mol K): 36.319
Atomization energy at 0 K (kcal/mol): -2053.4089958621
Atomization energy at 298.15 K (kcal/mol): -2066.2848530331
Atomization enthalpy at 298.15 K (kcal/mol): -2078.139753061
Atomization free energy at 298.15 K (kcal/mol): -1911.8599082051