Molecule SMILES: OC12CC3CC1(C#C)C23
Rotational constants A, B, C (GHz): 2.90018, 1.67893, 1.23954
Dipole moment mu (Debye): 1.0447
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1012.1501
Zero-point vibrational energy (Hartree): 0.134894
Internal energy at 0 K (Hartree): -384.604952
Internal energy at 298.15 K (Hartree): -384.597075
Enthalpy at 298.15 K (Hartree): -384.596131
Free energy at 298.15 K (Hartree): -384.63689
Heat capacity at 298.15 K (cal/mol K): 31.527
Atomization energy at 0 K (kcal/mol): -1734.4430336171
Atomization energy at 298.15 K (kcal/mol): -1744.610561944
Atomization enthalpy at 298.15 K (kcal/mol): -1754.093477952
Atomization free energy at 298.15 K (kcal/mol): -1618.6004796541