Molecule SMILES: CC1=CCCC1(C)C#C
Rotational constants A, B, C (GHz): 2.15938, 1.51594, 1.22253
Dipole moment mu (Debye): 0.5558
Isotropic polarizability alpha (Bohr^3): 90.4
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1165.9618
Zero-point vibrational energy (Hartree): 0.180907
Internal energy at 0 K (Hartree): -349.946838
Internal energy at 298.15 K (Hartree): -349.937184
Enthalpy at 298.15 K (Hartree): -349.93624
Free energy at 298.15 K (Hartree): -349.980697
Heat capacity at 298.15 K (cal/mol K): 36.961
Atomization energy at 0 K (kcal/mol): -2084.9701885261
Atomization energy at 298.15 K (kcal/mol): -2097.5774718451
Atomization enthalpy at 298.15 K (kcal/mol): -2109.432371873
Atomization free energy at 298.15 K (kcal/mol): -1943.8471794801