Molecule SMILES: CC1CC(C)=CC1C#C
Rotational constants A, B, C (GHz): 2.41498, 1.2931, 0.97752
Dipole moment mu (Debye): 0.9407
Isotropic polarizability alpha (Bohr^3): 90.81
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1306.3777
Zero-point vibrational energy (Hartree): 0.18115
Internal energy at 0 K (Hartree): -349.94646
Internal energy at 298.15 K (Hartree): -349.936862
Enthalpy at 298.15 K (Hartree): -349.935918
Free energy at 298.15 K (Hartree): -349.980595
Heat capacity at 298.15 K (cal/mol K): 36.519
Atomization energy at 0 K (kcal/mol): -2084.732990124
Atomization energy at 298.15 K (kcal/mol): -2097.3754139471
Atomization enthalpy at 298.15 K (kcal/mol): -2109.230313975
Atomization free energy at 298.15 K (kcal/mol): -1943.7831735621