Molecule SMILES: CC1(C)CC1(C)CC#C
Rotational constants A, B, C (GHz): 3.03607, 1.03138, 0.90119
Dipole moment mu (Debye): 0.7797
Isotropic polarizability alpha (Bohr^3): 92.3
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1413.3052
Zero-point vibrational energy (Hartree): 0.202089
Internal energy at 0 K (Hartree): -351.119716
Internal energy at 298.15 K (Hartree): -351.10886
Enthalpy at 298.15 K (Hartree): -351.107916
Free energy at 298.15 K (Hartree): -351.155083
Heat capacity at 298.15 K (cal/mol K): 40.976
Atomization energy at 0 K (kcal/mol): -2193.110069514
Atomization energy at 298.15 K (kcal/mol): -2206.7401925031
Atomization enthalpy at 298.15 K (kcal/mol): -2219.781084541
Atomization free energy at 298.15 K (kcal/mol): -2039.562382268